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| @article{krug_boundary-induced_1991, | |
| title = {Boundary-induced phase transitions in driven diffusive systems}, | |
| volume = {67}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.67.1882}, | |
| doi = {10.1103/PhysRevLett.67.1882}, | |
| abstract = {Steady states of driven lattice gases with open boundaries are investigated. Particles are fed into the system at one edge, travel under the action of an external field, and leave the system at the opposite edge. Two types of phase transitions involving nonanalytic changes in the density profiles and the particle number fluctuation spectra are encountered upon varying the feeding rate and the particle interactions, and associated diverging length scales are identified. The principle governing the transitions is the tendency of the system to maximize the transported current.}, | |
| number = {14}, | |
| urldate = {2014-03-06}, | |
| journal = {Physical Review Letters}, | |
| author = {Krug, Joachim}, | |
| month = sep, | |
| year = {1991}, | |
| pages = {1882--1885} | |
| } | |
| @article{bagus_work_2008, | |
| title = {Work {Function} {Changes} {Induced} by {Charged} {Adsorbates}: {Origin} of the {Polarity} {Asymmetry}}, | |
| volume = {100}, | |
| shorttitle = {Work {Function} {Changes} {Induced} by {Charged} {Adsorbates}}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.100.126101}, | |
| doi = {10.1103/PhysRevLett.100.126101}, | |
| abstract = {A theoretical analysis of charged adsorbates on a metal surface reveals a pronounced polarity asymmetry between electropositive and electronegative species, thus reproducing a well known but so far not properly understood experimental fact. For ionic adsorbates on metal surfaces, we analyze the several, often canceling, terms that contribute to the change of the interface dipole and, hence, to work-function changes, Δϕ. We demonstrate that for the prototypic case of I on Cu(111) the magnitudes and the signs of these terms can be understood on the basis of their physical and chemical origins. An important consequence of their cancellation is that negatively charged adsorbates can lead to a paradoxical Δϕ{\textless}0 rather than the expected Δϕ{\textgreater}0.}, | |
| number = {12}, | |
| urldate = {2015-04-21}, | |
| journal = {Physical Review Letters}, | |
| author = {Bagus, Paul S. and Käfer, Daniel and Witte, Gregor and Wöll, Christof}, | |
| month = mar, | |
| year = {2008}, | |
| pages = {126101}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MG4FD826/PhysRevLett.100.html:text/html} | |
| } | |
| @book{gardiner_handbook_2004, | |
| edition = {3rd}, | |
| title = {Handbook of {Stochastic} {Methods}: for {Physics}, {Chemistry} and the {Natural} {Sciences}}, | |
| isbn = {3-540-20882-8}, | |
| shorttitle = {Handbook of {Stochastic} {Methods}}, | |
| publisher = {Springer}, | |
| author = {Gardiner, Crispin}, | |
| month = apr, | |
| year = {2004} | |
| } | |
| @article{hoffmann_multi-lattice_2015, | |
| title = {Multi-lattice {Kinetic} {Monte} {Carlo} {Simulations} from {First} {Principles}: {Reduction} of the {Pd} (100) {Surface} {Oxide} by {CO}}, | |
| volume = {5}, | |
| shorttitle = {Multi-lattice {Kinetic} {Monte} {Carlo} {Simulations} from {First} {Principles}}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/cs501352t}, | |
| number = {2}, | |
| urldate = {2015-11-15}, | |
| journal = {ACS Catalysis}, | |
| author = {Hoffmann, Max J. and Scheffler, Matthias and Reuter, Karsten}, | |
| year = {2015}, | |
| pages = {1199--1209}, | |
| file = {[PDF] von arxiv.org:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FP9DD3VK/Hoffmann et al. - 2015 - Multi-lattice Kinetic Monte Carlo Simulations from.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3DBTXUZG/login.html:text/html} | |
| } | |
| @article{gao_co_2009, | |
| title = {{CO} oxidation trends on {Pt}-group metals from ultrahigh vacuum to near atmospheric pressures: {A} combined in situ {PM}-{IRAS} and reaction kinetics study}, | |
| volume = {603}, | |
| issn = {0039-6028}, | |
| shorttitle = {{CO} oxidation trends on {Pt}-group metals from ultrahigh vacuum to near atmospheric pressures}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-4TVHSGT-3/2/6d2f019b76644eaad1f1c2fca51be49a}, | |
| doi = {10.1016/j.susc.2008.10.031}, | |
| abstract = {The CO oxidation reaction on Pt-group metals (Pt, Rh, and Pd) has been investigated at low ([less-than-or-equals, slant]10-3 Torr) and near atmospheric (1-102 Torr) pressures in a batch reactor under steady-state conditions and at various gaseous reactant compositions using PM-IRAS and kinetic measurements. The results indicate that Langmuir-Hinshelwood kinetics adequately provides a general description of the kinetic trends over a wide range of pressures provided that mass transfer effects are considered. At high pressures, the reaction kinetics fall into three regimes: a CO-inhibited low temperature regime where the reaction rate is determined by CO desorption; a mass transfer limited regime at high temperatures; and a transient, high-rate regime which lies in between the other two regimes. The data show that the most reactive surface phase, at both low and high pressures, is a CO-uninhibited phase. This surface phase is not an oxide phase, but a surface phase that contains primarily chemisorbed atomic oxygen and a low coverage of CO.}, | |
| number = {1}, | |
| urldate = {2010-04-13}, | |
| journal = {Surface Science}, | |
| author = {Gao, F. and McClure, S.M. and Cai, Y. and Gath, K.K. and Wang, Y. and Chen, M.S. and Guo, Q.L. and Goodman, D.W.}, | |
| month = jan, | |
| year = {2009}, | |
| keywords = {CO oxidation, Infrared reflection absorption spectroscopy, Polarization modulation, Pt-group metals, Reaction kinetics}, | |
| pages = {65--70} | |
| } | |
| @article{boudart_model_2000, | |
| title = {Model catalysts: reductionism for understanding}, | |
| volume = {13}, | |
| issn = {1022-5528, 1572-9028}, | |
| shorttitle = {Model catalysts}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1023/A%3A1009080821550}, | |
| doi = {10.1023/A:1009080821550}, | |
| abstract = {A model heterogeneous catalyst is synthesized for the purpose of understanding how it works. The model is inspired by a real catalyst. The latter is made simpler with a known structure and texture, with identifiable and countable sites. The goal is to approach the ideal molecular catalyst with identical and non‐interacting active sites, i.e., a single site catalyst. Five examples of model catalysts are discussed with the understanding gained from their study.}, | |
| language = {en}, | |
| number = {1-2}, | |
| urldate = {2014-04-26}, | |
| journal = {Topics in Catalysis}, | |
| author = {Boudart, M.}, | |
| month = jul, | |
| year = {2000}, | |
| keywords = {Catalysis, Characterization and Evaluation Materials, Industrial Chemistry/Chemical Engineering, information, Model catalysts, Pharmacy, Physical chemistry, understanding}, | |
| pages = {147--149} | |
| } | |
| @article{liu_kinetic_2009, | |
| title = {Kinetic {Monte} {Carlo} simulation of electrodeposition of polycrystalline {Cu}}, | |
| volume = {11}, | |
| issn = {1388-2481}, | |
| url = {http://www.sciencedirect.com/science/article/B6VP5-4XC9SH7-1/2/b3a1742b5c6861715fa567567863dbbb}, | |
| doi = {10.1016/j.elecom.2009.09.032}, | |
| abstract = {A two-dimensional cross-sectional poly-lattice kinetic Monte Carlo (2DCSP-KMC) model has been developed for simulation of the electrodeposition of polycrystalline copper on a copper and gold substrate. The mis-orientation and higher energetic state of grain boundaries are taken into account by introducing a [`]strange' coordination number and a correction coefficient while determining the diffusion rate. The evolution of the microstructure, the average grain size, the variance of grain size and the distribution of grain-boundary mis-orientation of the deposit are also considered in simulations. The model has proven capable of capturing some key aspects of nucleation and growth mechanism including the nucleation type (e.g. homogeneous or heterogeneous), texture development, the growth of grains and higher energetic state of grain boundaries. The simulated microstructure qualitatively agrees with our experimental observation on the copper deposition on gold.}, | |
| number = {11}, | |
| urldate = {2010-04-06}, | |
| journal = {Electrochemistry Communications}, | |
| author = {Liu, Jun and Liu, Changqing and Conway, Paul P.}, | |
| month = nov, | |
| year = {2009}, | |
| keywords = {Copper, copper, Electrodeposition, Kinetic Monte Carlo simulation, Microstructural evolution, Mis-orientation, Polycrystalline}, | |
| pages = {2207--2211}, | |
| annote = {Another multi-lattice kMC project on electro deposition} | |
| } | |
| @article{wu_accurate_2012, | |
| title = {Accurate coverage-dependence incorporated into first-principles kinetic models: {Catalytic} {NO} oxidation on {Pt} (1 1 1)}, | |
| volume = {286}, | |
| issn = {0021-9517}, | |
| shorttitle = {Accurate coverage-dependence incorporated into first-principles kinetic models}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951711003551}, | |
| doi = {10.1016/j.jcat.2011.10.020}, | |
| abstract = {The coverage of surface adsorbates influences both the number and types of sites available for catalytic reactions at a heterogeneous surface, but accounting for adsorbate–adsorbate interactions and understanding their implications on observed rates remain challenges for simulation. Here, we demonstrate the use of a density functional theory (DFT)-parameterized cluster expansion (CE) to incorporate accurate adsorbate–adsorbate interactions into a surface kinetic model. The distributions of adsorbates and reaction sites at a metal surface as a function of reaction conditions are obtained through Grand Canonical Monte Carlo simulations on the CE Hamiltonian. Reaction rates at those sites are obtained from the CE through a DFT-parameterized Brønsted–Evans–Polyani (BEP) relationship. The approach provides ready access both to steady-state rates and rate derivatives and further provides insight into the microscopic factors that influence observed rate behavior. We demonstrate the approach for steady-state O2 dissociation at an O-covered Pt (1 1 1) surface—a model for catalytic NO oxidation at this surface—and recover apparent activation energies and rate orders consistent with experiment.}, | |
| urldate = {2014-12-11}, | |
| journal = {Journal of Catalysis}, | |
| author = {Wu, C. and Schmidt, D. J. and Wolverton, C. and Schneider, W. F.}, | |
| month = feb, | |
| year = {2012}, | |
| keywords = {Adsorbate–adsorbate interactions, Cluster expansion, DFT, NO oxidation kinetics, O2 dissociation, Pt (1 1 1), Rate laws}, | |
| pages = {88--94}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3UP9NK6P/Wu et al. - 2012 - Accurate coverage-dependence incorporated into fir.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/48ZVDU2A/S0021951711003551.html:text/html} | |
| } | |
| @article{todorova_pd1_2003, | |
| title = {The {Pd}(1 0 0)-{R}27°-{O} surface oxide revisited}, | |
| volume = {541}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-491BHDN-1/2/cd16c6926abf8a34aaf17a9d21cf4023}, | |
| doi = {10.1016/S0039-6028(03)00873-2}, | |
| abstract = {Combining high-resolution core-level spectroscopy, scanning tunneling microscopy and density-functional theory calculations we reanalyze the Pd(1 0 0)-R27°-O surface oxide phase. We find that the prevalent structural model, a rumpled PdO(0 0 1) film suggested by previous low energy electron diffraction (LEED) work [Surf. Sci. 494 (2001) L799], is incompatible with all three employed methods. Instead, we suggest the two-dimensional film to consist of a strained PdO(1 0 1) layer on top of Pd(1 0 0). LEED intensity calculations show that this model is compatible with the experimental data of Saidy et al.}, | |
| number = {1-3}, | |
| urldate = {2009-08-13}, | |
| journal = {Surface Science}, | |
| author = {Todorova, M. and Lundgren, E. and Blum, V. and Mikkelsen, A. and Gray, S. and Gustafson, J. and Borg, M. and Rogal, J. and Reuter, K. and Andersen, J. N. and Scheffler, M.}, | |
| month = sep, | |
| year = {2003}, | |
| keywords = {Density functional calculations, Low energy electron diffraction (LEED), Oxygen, Palladium, Photoelectron spectroscopy, Photoemission (total yield), Scanning tunneling microscopy}, | |
| pages = {101--112} | |
| } | |
| @article{plessow_reaction_2013, | |
| title = {Reaction {Path} {Optimization} without {NEB} {Springs} or {Interpolation} {Algorithms}}, | |
| volume = {9}, | |
| issn = {1549-9618}, | |
| url = {http://dx.doi.org/10.1021/ct300951j}, | |
| doi = {10.1021/ct300951j}, | |
| abstract = {This letter describes a chain-of-states method that optimizes reaction paths under the sole constraint of equally spaced structures. In contrast to NEB and string methods, it requires no spring forces, interpolation algorithms, or other heuristics to control structure distribution. Rigorous use of a quadratic PES allows calculation of an optimization step with a predefined distribution in Cartesian space. The method is a formal extension of single-structure quasi-Newton methods. An initial guess can be evolved, as in the growing string method.}, | |
| number = {3}, | |
| urldate = {2013-04-07}, | |
| journal = {Journal of Chemical Theory and Computation}, | |
| author = {Plessow, P.}, | |
| month = mar, | |
| year = {2013}, | |
| pages = {1305--1310} | |
| } | |
| @book{gates_impact_2000, | |
| title = {Impact of {Surface} {Science} on {Catalysis}}, | |
| isbn = {978-0-12-277251-1}, | |
| abstract = {Surface science emerged in the 1960s with the development of reliable ultrahigh vacuum apparatus, providing exact structures of surfaces of metal single crystals, information about their compositions, and relationships between surface structure and composition and catalytic reaction rates. Catalysis, the acceleration of a chemical reaction by a catalyst (substance), provided much of the driving force for the early development of surface science.As surface science continues its rapid development, this book illustrates how it is still driven by the challenges of catalysis and how both theory and scanning tunneling microscopy have forcefully emerged as essential tools. It is also evident how surface science continues to serve as the foundation of catalytic science.This is a compendium written by leading surface scientists presenting an incisive assessment of up-to-date theoretical and experimental results constituting the foundation of fundamental understanding of surface catalysis.This paperback edition is adapted from the serial Advances in Catalysis, Volume 45, ISBN: 0-12-007845-7.COVERAGE INCLUDES: Dynamics of reactions at surfaces on time scales ranging from 10-13s to 103s Density functional theory of adsorption and surface chemical reactions Catalysts in action: atomic-resolution STM images elucidating elementary reactions on surfaces Adsorption energetics and bonding: femtomole calorimetry and first-principles theory Active sites on oxide catalysts: from single crystals to powders Model supported catalysts: metal particles on well-ordered oxide layers Vibrational spectra of reaction intermediates on catalyst surfaces by sum frequency generation}, | |
| language = {en}, | |
| publisher = {Academic Press}, | |
| author = {Gates, Bruce C. and Knözinger, H.}, | |
| year = {2000}, | |
| keywords = {Science / Chemistry / Physical \& Theoretical} | |
| } | |
| @article{bakken_efficient_2002, | |
| title = {The efficient optimization of molecular geometries using redundant internal coordinates}, | |
| volume = {117}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v117/i20/p9160_s1}, | |
| doi = {doi:10.1063/1.1515483}, | |
| abstract = {The optimization of ab initio molecular geometries is discussed. Based on comparisons of 30 minimizations and 15 saddle-point optimizations, the most efficient combination of coordinate system, approximate and exact Hessians, and step control is determined. Use of a proposed set of extra-redundant internal coordinates is shown to reduce the number of geometry steps significantly relative to the use of redundant coordinates. Various update schemes are tested for minimum and saddle-point optimizations, including combination formulas. The complete expressions for the first and second derivatives of the Wilson B matrix are presented, thereby avoiding the need to calculate this by finite-difference methods. The presented scheme appears to be the most efficient, robust and generally applicable scheme to date. © 2002 American Institute of Physics.}, | |
| number = {20}, | |
| urldate = {2013-08-20}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Bakken, Vebjørn and Helgaker, Trygve}, | |
| month = nov, | |
| year = {2002}, | |
| pages = {9160--9174} | |
| } | |
| @article{hyafil_constructing_1976, | |
| title = {Constructing {Optimal} {Binary} {Decision} {Trees} is {NP}-complete}, | |
| volume = {5}, | |
| number = {1}, | |
| journal = {Information Processing Letters}, | |
| author = {Hyafil, Laurent and Rivest, RL}, | |
| year = {1976}, | |
| keywords = {file-import-08-08-04, file-import-09-02-17}, | |
| pages = {15--17} | |
| } | |
| @article{bondzie_xps_1996, | |
| title = {{XPS} identification of the chemical state of subsurface oxygen in the {O}/{Pd}(110) system}, | |
| volume = {347}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602895010173}, | |
| doi = {16/0039-6028(95)01017-3}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}Adsorbed oxygen at room temperatures exists on Pd(110) in two states, a surface state ([beta]2) and a more weakly bound state ([beta]1), previously designated as "subsurface" oxygen. The "subsurface" state was postulated as responsible for the oscillations in the kinetics of catalytic CO oxidation observed on this surface. However, previous studies have cast doubt on this explanation. We have investigated the interaction of oxygen on Pd(110) by temperature programmed desorption (TPD), ultraviolet photoemission spectroscopy (UPS) and x-ray photoelectron spectroscopy (XPS). The XPS combines conventional UHV with in-situ surface analysis in controlled atmospheres of up to 1 mbar. UPS work function measurements show a decrease with oxygen adsorption, coinciding with [beta]1 formation observed in TPD as reported previously. XPS measurements of the Pd 3d5/2 line show only oxyg induced surface core-level shifts (SCLS) for oxygen exposures as high as 22 800 L (po2 = 1.0 × 10-4 mbar and T = 400 K). surface-sensitive XPS measurements and TPD for higher oxygen exposures (po2 = 4.0 × 10-2 mbar for 20 min at T = 400 K) s oxide formation coinciding with a corresponding high increase in [beta]1 formation. These results for oxygen pressures and temperatures in the oscillation regime, suggest that the oscillatory behavior on this surface may be due to an oxidation and reduction mechanism.{\textless}/p{\textgreater}}, | |
| number = {3}, | |
| urldate = {2011-07-31}, | |
| journal = {Surface Science}, | |
| author = {Bondzie, V. A. and Kleban, P. and Dwyer, D. J.}, | |
| month = feb, | |
| year = {1996}, | |
| keywords = {Adsorption kinetics, Chemisorption, Thermal desorption spectroscopy, Ultraviolet photoelectron spectroscopy, Work function measurements, X-ray photoelectron spectroscopy}, | |
| pages = {319--328}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CD4SVCJR/Bondzie et al. - 1996 - XPS identification of the chemical state of subsur.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8SPWH5T6/Bondzie et al. - 1996 - XPS identification of the chemical state of subsur:} | |
| } | |
| @article{sebastiani_nmr_2002, | |
| title = {{NMR} chemical shifts in periodic systems from first principles}, | |
| volume = {147}, | |
| issn = {0010-4655}, | |
| url = {http://www.sciencedirect.com/science/article/B6TJ5-45NGNS5-P/2/1740c4f6d8f9d304894584165f2f026d}, | |
| doi = {10.1016/S0010-4655(02)00378-8}, | |
| abstract = {A recently developed ab-initio method for the calculation of NMR chemical shifts and magnetic susceptibilities in systems under periodic boundary conditions is presented and applied to a hydrogen-bonded molecular crystal. The calculations can unambiguously assign the chemical shifts to individual atoms in experimental spectra, and can further serve for the validation of simulated atomic trajectories and geometries. Apart from the example presented, the method can be applied to crystalline and amorphous insulators, as well as to isolated molecules using a supercell technique. The results are in good agreement with experiment.}, | |
| number = {1-2}, | |
| urldate = {2010-07-21}, | |
| journal = {Computer Physics Communications}, | |
| author = {Sebastiani, Daniel and Goward, Gillian and Schnell, Ingo and Parrinello, Michele}, | |
| month = aug, | |
| year = {2002}, | |
| keywords = {Ab initio NMR chemical shifts, Density functional theory, Imidazole crystal, Periodic boundary conditions}, | |
| pages = {707--710} | |
| } | |
| @article{maestri_semiempirical_2011, | |
| title = {Semiempirical {Rate} {Constants} for {Complex} {Chemical} {Kinetics}: {First}‐{Principles} {Assessment} and {Rational} {Refinement}}, | |
| volume = {50}, | |
| issn = {1521-3773}, | |
| shorttitle = {Semiempirical {Rate} {Constants} for {Complex} {Chemical} {Kinetics}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/anie.201006488/abstract}, | |
| doi = {10.1002/anie.201006488}, | |
| language = {en}, | |
| number = {5}, | |
| urldate = {2012-01-08}, | |
| journal = {Angewandte Chemie International Edition}, | |
| author = {Maestri, Matteo and Reuter, Karsten}, | |
| month = feb, | |
| year = {2011}, | |
| keywords = {Density functional calculations, Heterogeneous catalysis, Microkinetics, reaction mechanisms, semiempirical calculations}, | |
| pages = {1194--1197}, | |
| file = {Wiley Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/K7BT48PM/Maestri and Reuter - 2011 - Semiempirical Rate Constants for Complex Chemical .pdf:application/pdf} | |
| } | |
| @book{butt_reaction_2000, | |
| title = {Reaction kinetics and reactor design}, | |
| isbn = {978-0-8247-7722-7}, | |
| publisher = {CRC Press}, | |
| author = {Butt, John B.}, | |
| year = {2000} | |
| } | |
| @article{frauenheim_atomistic_2002, | |
| title = {Atomistic simulations of complex materials: ground-state and excited-state properties}, | |
| volume = {14}, | |
| issn = {0953-8984}, | |
| shorttitle = {Atomistic simulations of complex materials}, | |
| url = {http://iopscience.iop.org/0953-8984/14/11/313}, | |
| doi = {10.1088/0953-8984/14/11/313}, | |
| abstract = {The present status of development of the density-functional-based tight-binding (DFTB) method is reviewed. As a two-centre approach to density-functional theory (DFT), it combines computational efficiency with reliability and transferability. Utilizing a minimal-basis representation of Kohn-Sham eigenstates and a superposition of optimized neutral-atom potentials and related charge densities for constructing the effective many-atom potential, all integrals are calculated within DFT. Self-consistency is included at the level of Mulliken charges rather than by self-consistently iterating electronic spin densities and effective potentials. Excited-state properties are accessible within the linear response approach to time-dependent (TD) DFT. The coupling of electronic and ionic degrees of freedom further allows us to follow the non-adiabatic structure evolution via coupled electron-ion molecular dynamics in energetic particle collisions and in the presence of ultrashort intense laser pulses. We either briefly outline or give references describing examples of applications to ground-state and excited-state properties. Addressing the scaling problems in size and time generally and for biomolecular systems in particular, we describe the implementation of the parallel `divide-and-conquer' order-N method with DFTB and the coupling of the DFTB approach as a quantum method with molecular mechanics force fields.}, | |
| language = {en}, | |
| number = {11}, | |
| urldate = {2015-03-18}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Frauenheim, Thomas and Seifert, Gotthard and Elstner, Marcus and Niehaus, Thomas and Köhler, Christof and Amkreutz, Marc and Sternberg, Michael and Hajnal, Zoltán and Carlo, Aldo Di and Suhai, Sándor}, | |
| month = mar, | |
| year = {2002}, | |
| pages = {3015}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/5BHX2Q5Q/Frauenheim et al. - 2002 - Atomistic simulations of complex materials ground.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3DM3ZRIB/313.html:text/html} | |
| } | |
| @techreport{arampatzis_hierarchical_2011, | |
| type = {{arXiv} e-print}, | |
| title = {Hierarchical fractional-step approximations and parallel kinetic {Monte} {Carlo} algorithms}, | |
| url = {http://arxiv.org/abs/1105.4673}, | |
| abstract = {We present a mathematical framework for constructing and analyzing parallel algorithms for lattice Kinetic Monte Carlo (KMC) simulations. The resulting algorithms have the capacity to simulate a wide range of spatio-temporal scales in spatially distributed, non-equilibrium physiochemical processes with complex chemistry and transport micro-mechanisms. The algorithms can be tailored to specific hierarchical parallel architectures such as multi-core processors or clusters of Graphical Processing Units (GPUs). The proposed parallel algorithms are controlled-error approximations of kinetic Monte Carlo algorithms, departing from the predominant paradigm of creating parallel KMC algorithms with exactly the same master equation as the serial one. Our methodology relies on a spatial decomposition of the Markov operator underlying the KMC algorithm into a hierarchy of operators corresponding to the processors' structure in the parallel architecture. Based on this operator decomposition, we formulate Fractional Step Approximation schemes by employing the Trotter Theorem and its random variants; these schemes, (a) determine the communication schedule\vphantom{\{}\} between processors, and (b) are run independently on each processor through a serial KMC simulation, called a kernel, on each fractional step time-window. Furthermore, the proposed mathematical framework allows us to rigorously justify the numerical and statistical consistency of the proposed algorithms, showing the convergence of our approximating schemes to the original serial KMC. The approach also provides a systematic evaluation of different processor communicating schedules.}, | |
| number = {1105.4673}, | |
| urldate = {2013-10-15}, | |
| author = {Arampatzis, Giorgos and Katsoulakis, Markos A. and Plechac, Petr and Taufer, Michela and Xu, Lifan}, | |
| month = may, | |
| year = {2011}, | |
| keywords = {Mathematics - Numerical Analysis, Physics - Computational Physics}, | |
| annote = {Comment: 34 pages, 9 figures} | |
| } | |
| @article{kissel-osterrieder_experimental_2000, | |
| title = {Experimental and theoretical investigation of {CO} oxidation on platinum: {Bridging} the pressure and materials gap}, | |
| volume = {28}, | |
| issn = {1540-7489}, | |
| shorttitle = {Experimental and theoretical investigation of {CO} oxidation on platinum}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0082078400803483}, | |
| doi = {10.1016/S0082-0784(00)80348-3}, | |
| abstract = {Optical IR-visible sum-frequency generation (SFG) surface vibrational spectroscopy was applied for in situ detection of chemisorbed CO during heterogeneous CO oxidation on a polycrystalline platinum catalyst. The substrate temperature was between 300 and 700 K at a total pressure of 20 mbar. Experiments were carried out under laminar flow conditions in a well-defined stagnation point flow geometry to allow for a detailed comparison with numerical reactive flow simulations. These were carried out to investigate the interaction among surface heterogeneity, catalytic surface reactions and gas-phase processes, and their coupling by molecular transport. To reproduce the experimental results, the model for the Pt foil is based on two different adsorption sites: ≈80\% A and 20\% B sites. The activation energy for desorption of a CO molecule on a clean surface was found to be 183 kJ/mol with a pre-exponential factor of 3·1019s−1 on the A sites and 220 kJ/mol with a pre-exponential factor of 5·1021s−1 on the B sites. A strong dependency of the desorption energy on the Co coverage was found on the A sites, dropping to 71 kJ/mol on a CO covered surface. These values match the heat of adsorption on Pt(111) and Pt(311) reported by King et al., suggesting structural similarities of these surfaces to a Pt foil. B sites were found to be effectively blocked in the presence of oxygen. But since no significant CO2 production was observed at low temperatures, we conclude that B sites are not the active sites for the CO2 formation. This finding could be explained by the strong bonding of oxygen to those sites.}, | |
| number = {1}, | |
| urldate = {2013-12-04}, | |
| journal = {Proceedings of the Combustion Institute}, | |
| author = {Kissel-Osterrieder, R. and Behrendt, F. and Warnatz, J. and Metka, U. and Volpp, H.-R. and Wolfrum, J.}, | |
| year = {2000}, | |
| pages = {1341--1348} | |
| } | |
| @book{attinger_multiscale_2004, | |
| title = {Multiscale modelling and simulation}, | |
| isbn = {978-3-540-21180-8}, | |
| publisher = {Springer}, | |
| author = {Attinger, Sabine and Koumoutsakos, Petros D.}, | |
| year = {2004} | |
| } | |
| @article{diaz_dynamics_2010, | |
| title = {Dynamics on {Six}-{Dimensional} {Potential} {Energy} {Surfaces} for {H}2/{Cu}(111): {Corrugation} {Reducing} {Procedure} versus {Modified} {Shepard} {Interpolation} {Method} and {PW}91 versus {RPBE}}, | |
| volume = {114}, | |
| issn = {1932-7447}, | |
| shorttitle = {Dynamics on {Six}-{Dimensional} {Potential} {Energy} {Surfaces} for {H}2/{Cu}(111)}, | |
| url = {http://dx.doi.org/10.1021/jp1027096}, | |
| doi = {10.1021/jp1027096}, | |
| abstract = {We have constructed first principle based six-dimensional (6D) potential energy surfaces (PESs) describing the interaction of H2 with Cu(111) obtained by interpolation of a set of density functional theory (DFT) total energy data. The DFT calculations have been performed within the generalized gradient approximation (GGA) framework. In applying the GGA we have tested the two exchange?correlation (XC) functionals most popular in surface science, i.e., the PW91 and RPBE functionals. The interpolation of the PW91 PES has been performed using two different methods, the corrugation reducing procedure (CRP), which has been proven to be one of the most successful interpolation methods to build 6D PESs, and the modified Shepard (MS) interpolation method, a very promising method to build high dimensional (nD) PESs, which is computationally cheaper than the CRP. We show that, in spite of the difference between the CRP-PES and the MS-PES and the inaccuracies found in the latter, quantum and classical reaction and scattering probabilities obtained for both PESs are very similar. We also show that PW91 predicts higher reactivity than RPBE, due to the presence of lower energy dissociation barriers in the PW91-PES. The differences between the PW91-PES and the RPBE-PES are also reflected in the vibrational excitation and rotational excitation probabilities, and the diffraction patterns.}, | |
| number = {25}, | |
| urldate = {2012-12-14}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Díaz, C. and Olsen, R. A. and Busnengo, H. F. and Kroes, G. J.}, | |
| month = jul, | |
| year = {2010}, | |
| pages = {11192--11201} | |
| } | |
| @article{perdew_density_2008, | |
| title = {Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction}, | |
| volume = {78}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevA.78.052513}, | |
| doi = {10.1103/PhysRevA.78.052513}, | |
| abstract = {We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating between different approximations suitable for two extreme regions of the electron density. In a “normal” region, the exact exchange-correlation hole density around an electron is semilocal because its spatial range is reduced by correlation and because it integrates over a narrow range to −1. These regions are well described by popular semilocal approximations (many of which have been constructed nonempirically), because of proper accuracy for a slowly varying density or because of error cancellation between exchange and correlation. “Abnormal” regions, where nonlocality is unveiled, include those in which exchange can dominate correlation (one-electron, nonuniform high density, and rapidly varying limits), and those open subsystems of fluctuating electron number over which the exact exchange-correlation hole integrates to a value greater than −1. Regions between these extremes are described by a hybrid functional mixing exact and semilocal exchange energy densities locally, i.e., with a mixing fraction that is a function of position r and a functional of the density. Because our mixing fraction tends to 1 in the high-density limit, we employ full exact exchange according to the rigorous definition of the exchange component of any exchange-correlation energy functional. Use of full exact exchange permits the satisfaction of many exact constraints, but the nonlocality of exchange also requires balanced nonlocality of correlation. We find that this nonlocality can demand at least five empirical parameters, corresponding roughly to the four kinds of abnormal regions. Our local hybrid functional is perhaps the first accurate fourth-rung density functional or hyper-generalized gradient approximation, with full exact exchange, that is size-consistent in the way that simpler functionals are. It satisfies other known exact constraints, including exactness for all one-electron densities, and provides an excellent fit to the 223 molecular enthalpies of formation of the G3/99 set and the 42 reaction barrier heights of the BH42/03 set, improving both (but especially the latter) over most semilocal functionals and global hybrids. Exact constraints, physical insights, and paradigm examples hopefully suppress “overfitting.”}, | |
| number = {5}, | |
| urldate = {2014-06-17}, | |
| journal = {Physical Review A}, | |
| author = {Perdew, John P. and Staroverov, Viktor N. and Tao, Jianmin and Scuseria, Gustavo E.}, | |
| month = nov, | |
| year = {2008}, | |
| pages = {052513} | |
| } | |
| @article{laasonen_car-parrinello_1993, | |
| title = {Car-{Parrinello} molecular dynamics with {Vanderbilt} ultrasoft pseudopotentials}, | |
| volume = {47}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.47.10142}, | |
| doi = {10.1103/PhysRevB.47.10142}, | |
| abstract = {We show how the ultrasoft pseudopotentials which have recently been proposed by Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular-dynamics simulations. We address the differences with respect to the conventional norm-conserving schemes, identify certain problems which arise, and indicate how these problems can be overcome. This new scheme extends the possibility of performing first-principles molecular dynamics to systems including first-row elements and transition metals.}, | |
| number = {16}, | |
| urldate = {2011-02-22}, | |
| journal = {Physical Review B}, | |
| author = {Laasonen, Kari and Pasquarello, Alfredo and Car, Roberto and Lee, Changyol and Vanderbilt, David}, | |
| month = apr, | |
| year = {1993}, | |
| pages = {10142}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/AJ37N3TF/Laasonen et al. - 1993 - Car-Parrinello molecular dynamics with Vanderbilt .pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GRBAWU96/p10142_1.html:text/html} | |
| } | |
| @article{li_deciding_2007, | |
| title = {Deciding the {Nature} of the {Coarse} {Equation} through {Microscopic} {Simulations}: {The} {Baby}-{Bathwater} {Scheme}}, | |
| volume = {49}, | |
| issn = {0036-1445}, | |
| shorttitle = {Deciding the {Nature} of the {Coarse} {Equation} through {Microscopic} {Simulations}}, | |
| url = {http://epubs.siam.org.eaccess.ub.tum.de/doi/abs/10.1137/070692303}, | |
| doi = {10.1137/070692303}, | |
| abstract = {Recent developments in multiscale computation allow the solution of coarse equations for the expected macroscopic behavior of microscopically evolving particles without ever obtaining these coarse equations in closed form. The closure is obtained on demand through appropriately initialized bursts of microscopic simulation. The effective coupling of microscopic simulators with macroscopic behavior requires certain decisions about the nature of the unavailable coarse equation. Such decisions include (a) the highest spatial derivative active in the coarse equation, (b) whether the equation satisfies certain conservation laws, or (c) whether the coarse dynamics is Hamiltonian or dissipative. These decisions affect the number and type of boundary conditions as well as the algorithms employed. In the absence of an explicit formula for the temporal derivative, we propose, implement, and validate a simple scheme for deciding these and other similar questions about the coarse equation using only the microscopic simulator. Simulations under periodic boundary conditions are carried out for appropriately chosen families of random initial conditions; evaluating the sample variance of certain statistics over the simulation ensemble allows us to infer the highest order of spatial derivatives active in the coarse equation. In the same spirit we show how to determine whether a certain coarse conservation law exists or not, and we discuss plausibility tests for the existence of a coarse Hamiltonian or integrability. We believe that such schemes constitute an important part of the equation-free approach to multiscale computation., Recent developments in multiscale computation allow the solution of coarse equations for the expected macroscopic behavior of microscopically evolving particles without ever obtaining these coarse equations in closed form. The closure is obtained on demand through appropriately initialized bursts of microscopic simulation. The effective coupling of microscopic simulators with macroscopic behavior requires certain decisions about the nature of the unavailable coarse equation. Such decisions include (a) the highest spatial derivative active in the coarse equation, (b) whether the equation satisfies certain conservation laws, or (c) whether the coarse dynamics is Hamiltonian or dissipative. These decisions affect the number and type of boundary conditions as well as the algorithms employed. In the absence of an explicit formula for the temporal derivative, we propose, implement, and validate a simple scheme for deciding these and other similar questions about the coarse equation using only the microscopic simulator. Simulations under periodic boundary conditions are carried out for appropriately chosen families of random initial conditions; evaluating the sample variance of certain statistics over the simulation ensemble allows us to infer the highest order of spatial derivatives active in the coarse equation. In the same spirit we show how to determine whether a certain coarse conservation law exists or not, and we discuss plausibility tests for the existence of a coarse Hamiltonian or integrability. We believe that such schemes constitute an important part of the equation-free approach to multiscale computation.}, | |
| number = {3}, | |
| urldate = {2014-04-22}, | |
| journal = {SIAM Review}, | |
| author = {Li, J. and Kevrekidis, P. and Gear, C. and Kevrekidis, I.}, | |
| month = jan, | |
| year = {2007}, | |
| pages = {469--487} | |
| } | |
| @article{jigato_chemisorption_1999, | |
| title = {The chemisorption of spin polarised {NO} on {Ag}\{111\}}, | |
| volume = {300}, | |
| issn = {0009-2614}, | |
| url = {http://www.sciencedirect.com/science/article/B6TFN-3VS22RF-N/2/9c9c7f28d7ce925348ddbfeb4063bd04}, | |
| doi = {10.1016/S0009-2614(98)01273-1}, | |
| abstract = {Spin-density functional theory calculations are presented for NO adsorbed on Ag\{111\}. The ground state for the monomeric species is chemisorbed in an upright configuration, but retains 90\% of the spin-density of the free molecule, in the molecular 2[pi]* orbital. In constrast, two NO molecules in upright configuration chemisorbed at neighbouring fcc and hcp sites have zero spin-density, and charge density difference plots demonstrate [pi] bonding as in the free dimer, (NO)2.}, | |
| number = {5-6}, | |
| urldate = {2010-12-20}, | |
| journal = {Chemical Physics Letters}, | |
| author = {Jigato, Manuel Pérez and King, David A. and Yoshimori, Akio}, | |
| month = feb, | |
| year = {1999}, | |
| pages = {639--644}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2A7XIBW9/Jigato et al. - 1999 - The chemisorption of spin polarised NO on Ag 111 .pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Q8VA7I62/science.html:text/html} | |
| } | |
| @article{koper_interaction_1999, | |
| title = {Interaction of {H}, {O} and {OH} with metal surfaces}, | |
| volume = {472}, | |
| issn = {1572-6657}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0022072899002910}, | |
| doi = {10.1016/S0022-0728(99)00291-0}, | |
| abstract = {The interaction of the primary water dissociation products H, O and OH with various (111) metal surfaces is studied by density functional theory (DFT) calculations using clusters. It is found that H forms an essentially covalent bond with the metal, whereas O and OH form a largely ionic bond. The O and OH adsorbates prefer the high coordination three-fold hollow site on all metals: no such clear trend for H is found, the adsorption energy for on-top and hollow sites being comparable for most metals, especially on transition metals. The O and OH adsorbates are attracted towards, and donate some electronic charge to, the surface when a positive electric field (electrode potential) is applied, whereas the effect of an applied field on H adsorption is much smaller. We also show how the trends in the OH adsorption energies on different metals, as compared with O adsorption, can be explained by a weaker covalent interaction and a stronger Pauli repulsion of the OH with the metal d electrons.}, | |
| number = {2}, | |
| urldate = {2015-04-07}, | |
| journal = {Journal of Electroanalytical Chemistry}, | |
| author = {Koper, Marc T. M and van Santen, Rutger A}, | |
| month = aug, | |
| year = {1999}, | |
| keywords = {Dissociation products, Metal surfaces, Water}, | |
| pages = {126--136}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VJCG65SF/Koper and van Santen - 1999 - Interaction of H, O and OH with metal surfaces.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HTPV7AVH/S0022072899002910.html:text/html} | |
| } | |
| @article{blanco-rey_dynamics_2012, | |
| title = {Dynamics of {Nitrogen} {Scattering} off {N}-{Covered} {Ag}(111)}, | |
| volume = {116}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp3074514}, | |
| doi = {10.1021/jp3074514}, | |
| abstract = {We analyze the reflection and adsorption dynamics of N atoms on a (1 ? 1) N-covered Ag(111) surface, using an ab initio three-dimensional potential energy surface (3D PES) and classical molecular dynamics (MD) in the frozen and vibrating surface regimes. Our calculations reveal strong changes in the PES upon atomic N adsorption, which becomes much more corrugated than that of the clean Ag(111) surface. This apparently contradicts a key experimental finding made for atoms with incident average energy ?Ei? = 4.3 eV, namely that the N reflection dynamics on Ag(111) at N saturation coverage are quantitatively similar to those of clean Ag(111). In good agreement with the experiments, we find that the stronger PES corrugation of the N-covered Ag(111) surface does not affect the angular distribution of the scattered N atoms with that ?Ei? value. However, discrepancies are found in the final-to-initial average energy ratios, ?Ef?/?Ei?, at grazing outgoing angles. Upon examination of the adsorption trajectories, it can be inferred that gas N is likely to react with adsorbed N. MD shows that this ?pickup? mechanism is particularly effective for slow atoms and could be behind the experimental ?Ef?/?Ei? values.}, | |
| number = {41}, | |
| urldate = {2012-12-14}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Blanco-Rey, M. and Martin-Gondre, L. and Díez Muiño, R. and Alducin, M. and Juaristi, J. I.}, | |
| month = oct, | |
| year = {2012}, | |
| pages = {21903--21912} | |
| } | |
| @article{hawkins_density_2009, | |
| title = {Density functional theory study of the initial oxidation of the {Pt}(111) surface}, | |
| volume = {79}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.79.125434}, | |
| doi = {10.1103/PhysRevB.79.125434}, | |
| abstract = {We used density functional theory calculations to examine the initial stages of oxidation of the Pt(111) surface. Consistent with prior studies, our calculations predict that oxygen atoms adsorb on fcc sites and form p(2×2) and p(2×1) structures at coverages of 0.25 and 0.50 ML, respectively. In addition to various surface configurations of oxygen on fcc sites, we examined subsurface oxygen and clustering of oxygen atoms on the surface. We find that subsurface oxygen is not the precursor to the oxidation of the Pt(111) surface. Instead, we predict a strong preference for the formation and growth of one-dimensional Pt oxide chains within the p(2×1) structure. In particular, at coverages above 0.50 ML, additional oxygen atoms prefer to aggregate between the close-packed oxygen rows formed by the p(2×1) structure and induce large buckling (∼1.8 Å) and modification of the charge of the surface Pt atoms. The result is an oxide compound with threefold and fourfold Pt-O coordination that grows as a one-dimensional chain running parallel to the oxygen rows of the p(2×1) structure. Furthermore, half of the oxygen atoms in the Pt oxide chains reside near hcp sites, contrary to some reports that oxygen atoms reside only on the fcc sites on Pt(111). Our results agree well with a recent scanning tunneling microscopy study and suggest a precursor mechanism to the oxidation of metal surfaces involving Pt oxide chain formation and growth on terraces at moderate oxygen coverages. Our results should have important implications to current models of NO and CO oxidation on Pt(111) and potentially on studies of the initial oxidation of other transition-metal and bimetallic surfaces.}, | |
| number = {12}, | |
| urldate = {2010-11-25}, | |
| journal = {Physical Review B}, | |
| author = {Hawkins, Jeffery M. and Weaver, Jason F. and Asthagiri, Aravind}, | |
| month = mar, | |
| year = {2009}, | |
| pages = {125434}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/NC6EQC9N/Hawkins et al. - 2009 - Density functional theory study of the initial oxi.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GVJEFIPB/e125434.html:text/html} | |
| } | |
| @article{mattsson_designing_2005, | |
| title = {Designing meaningful density functional theory calculations in materials science—a primer}, | |
| volume = {13}, | |
| issn = {0965-0393}, | |
| url = {http://iopscience.iop.org/0965-0393/13/1/R01}, | |
| doi = {10.1088/0965-0393/13/1/R01}, | |
| number = {1}, | |
| urldate = {2010-12-06}, | |
| journal = {Modelling and Simulation in Materials Science and Engineering}, | |
| author = {Mattsson, Ann E and Schultz, Peter A and Desjarlais, Michael P and Mattsson, Thomas R and Leung, Kevin}, | |
| month = jan, | |
| year = {2005}, | |
| pages = {R1--R31}, | |
| file = {Designing meaningful density functional theory calculations in materials science—a primer:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QKGDWQJS/R01.html:text/html} | |
| } | |
| @article{huzinaga_gaussian-type_1965, | |
| title = {Gaussian-{Type} {Functions} for {Polyatomic} {Systems}. {I}}, | |
| volume = {42}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v42/i4/p1293/s1&Agg=doi}, | |
| doi = {10.1063/1.1696113}, | |
| number = {4}, | |
| urldate = {2010-11-11}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Huzinaga, Sigeru}, | |
| year = {1965}, | |
| pages = {1293} | |
| } | |
| @article{zetterberg_situ_2012, | |
| title = {An in situ set up for the detection of {CO}2 from catalytic {CO} oxidation by using planar laser-induced fluorescence}, | |
| volume = {83}, | |
| issn = {1089-7623}, | |
| doi = {10.1063/1.4711130}, | |
| abstract = {We report the first experiment carried out on an in situ setup, which allows for detection of CO(2) from catalytic CO oxidation close to a model catalyst under realistic reaction conditions by the means of planar laser-induced fluorescence (PLIF) in the mid-infrared spectral range. The onset of the catalytic reaction as a function of temperature was followed by PLIF in a steady state flow reactor. After taking into account the self-absorption of CO(2), a good agreement between the detected CO(2) fluorescence signal and the CO(2) mass spectrometry signal was shown. The observed difference to previously measured onset temperatures for the catalytic ignition is discussed and the potential impact of IR-PLIF as a detection technique in catalysis is outlined.}, | |
| language = {eng}, | |
| number = {5}, | |
| journal = {The Review of scientific instruments}, | |
| author = {Zetterberg, J and Blomberg, S and Gustafson, J and Sun, Z W and Li, Z S and Lundgren, E and Aldén, M}, | |
| month = may, | |
| year = {2012}, | |
| pmid = {22667599}, | |
| pages = {053104} | |
| } | |
| @article{paquette_thermodynamics_2009, | |
| title = {Thermodynamics of non-equilibrium steady states}, | |
| url = {http://arxiv.org/abs/0905.3565}, | |
| abstract = {We consider the problem of constructing a thermodynamic theory of non-equilibrium steady states as a formal extension of the equilibrium theory. Specifically, studying a particular system, we attempt to construct a phenomenological theory describing the interplay between mechanical work and heat that takes place during operations through which the system undergoes transitions between non-equilibrium steady states. We find that, in contrast to the case of the equilibrium theory, apparently, there exists no systematic way within a phenomenological formulation to describe the work done by the system during such operations. With this observation, we conclude that the attempt to construct a thermodynamic theory of non-equilibrium steady states in analogy to the equilibrium theory has limited prospects for success and that the pursuit of such a theory should be directed elsewhere.}, | |
| urldate = {2009-05-26}, | |
| journal = {0905.3565}, | |
| author = {Paquette, Glenn C}, | |
| month = may, | |
| year = {2009}, | |
| keywords = {Condensed Matter - Statistical Mechanics}, | |
| file = {arXiv.org Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WTXRDBM8/0905.html:text/html} | |
| } | |
| @article{hammer_co_1996, | |
| title = {{CO} {Chemisorption} at {Metal} {Surfaces} and {Overlayers}}, | |
| volume = {76}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.76.2141}, | |
| doi = {10.1103/PhysRevLett.76.2141}, | |
| abstract = {A database of ab initio calculations of the chemisorption energy of CO over Ni(111), Cu(111), Ru(0001), Pd(111), Ag(111), Pt(111), Au(111), Cu3Pt(111), and some metallic overlayer structures is presented. The trends can be reproduced with a simple model describing the interaction between the metal d states and the CO 2π* and 5 σ states, renormalized by the metal sp continuum. Our model rationalizes the results by Rodriguez and Goodman [Science 257, 897 (1992)] showing a strong correlation between the CO chemisorption energy and the surface core level shift.}, | |
| number = {12}, | |
| urldate = {2010-12-19}, | |
| journal = {Physical Review Letters}, | |
| author = {Hammer, B. and Morikawa, Y. and Nørskov, J. K.}, | |
| month = mar, | |
| year = {1996}, | |
| pages = {2141}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/25SSZFT3/Hammer et al. - 1996 - CO Chemisorption at Metal Surfaces and Overlayers.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/U2IX9DVX/p2141_1.html:text/html} | |
| } | |
| @article{todorova_density-functional_2005, | |
| title = {Density-functional theory study of the initial oxygen incorporation in {Pd}(111)}, | |
| volume = {71}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.71.195403}, | |
| doi = {10.1103/PhysRevB.71.195403}, | |
| abstract = {Pd(111) has recently been shown to exhibit a propensity to form a subnanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of this finding, we study the initial oxygen incorporation into the Pd(111) surface using density-functional theory. We find that oxygen incorporation into the sub-surface region starts at essentially the same coverage as formation of the surface oxide. This implies that the role of sub-surface oxygen should be considered as that of a metastable precursor in the oxidation process of the surface. The mechanisms found to play a role towards the ensuing stabilization of an ordered oxidic structure with a mixed on-surface/sub-surface site occupation follow a clear trend over the late 4d transition metal series, as seen by comparing our data to previously published studies concerned with oxide formation at the basal surface of Ru, Rh, and Ag. The formation of a linearly aligned O-TM-O trilayered structure (TM=Ru,Rh,Pd,Ag), together with an efficient coupling to the underlying substrate seem to be key ingredients in this respect.}, | |
| number = {19}, | |
| urldate = {2011-07-14}, | |
| journal = {Physical Review B}, | |
| author = {Todorova, Mira and Reuter, Karsten and Scheffler, Matthias}, | |
| month = may, | |
| year = {2005}, | |
| pages = {195403}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QHQ8EJ2R/Todorova et al. - 2005 - Density-functional theory study of the initial oxy.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Z98DPGNG/e195403.html:text/html} | |
| } | |
| @article{schalow_formation_2006, | |
| title = {Formation of interface and surface oxides on supported {Pd} nanoparticles}, | |
| volume = {600}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602806005000}, | |
| doi = {16/j.susc.2006.04.016}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}We have quantitatively studied the interaction between oxygen and an Fe3O4-supported Pd model catalyst by molecular beam (MB) methods, time resolved IR reflection absorption spectroscopy (TR-IRAS) and photoelectron spectroscopy (PES) using synchrotron radiation. The well-shaped Pd particles were prepared in situ by metal evaporation and growth under ultrahigh vacuum (UHV) conditions on a well-ordered Fe3O4 film on Pt(1 1 1).{\textless}br/{\textgreater}It is found that for oxidation temperatures up to 450 K oxygen predominantly chemisorbs on metallic Pd whereas at 500 K and above ({\textasciitilde}10-6 mbar effective oxygen pressure) large amounts of Pd oxide are formed. These Pd oxide species preferentially form a thin layer at the particle/support interface, stabilized by the iron-oxide support. Their formation and reduction is fully reversible. Upon decomposition, oxygen is released which migrates back onto the metallic part of the Pd surface. In consequence, the Pd interface oxide layer acts as an oxygen reservoir, the capacity of which by far exceeds the amount of chemisorbed oxygen on the metallic surface.{\textless}br/{\textgreater}Additionally, Pd surface oxides can also be formed at temperatures above 500 K. The extent of surface oxide formation critically depends on the oxidation temperature. This effect is addressed to different onset temperatures for oxidation of the particle facets and sites. It is shown that the presence of Pd surface oxides sensitively modifies the adsorption and reaction properties of the model catalyst, i.e. by lowering the CO adsorption energy and CO oxidation probability. Still, a complete reduction of the Pd surface oxides can be obtained by extended CO exposure, fully reestablishing the metallic Pd surface.{\textless}/p{\textgreater}}, | |
| number = {12}, | |
| urldate = {2011-06-15}, | |
| journal = {Surface Science}, | |
| author = {Schalow, T. and Brandt, B. and Laurin, M. and Schauermann, S. and Guimond, S. and Kuhlenbeck, H. and Libuda, J. and Freund, H.-J.}, | |
| month = jun, | |
| year = {2006}, | |
| keywords = {CO, Iron-oxide, IR reflection absorption spectroscopy, Model catalyst, Molecular beam, Oxidation, Palladium, Photoelectron spectroscopy, Surface oxide}, | |
| pages = {2528--2542}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XV3VKEA3/Schalow et al. - 2006 - Formation of interface and surface oxides on suppo.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IUN3D33S/Schalow et al. - 2006 - Formation of interface and surface oxides on suppo:} | |
| } | |
| @patent{mccabe_palladium_2001, | |
| title = {Palladium catalyst pre-oxidation to reduce light-off temperature}, | |
| url = {http://www.google.de/patents?id=CMoGAAAAEBAJ}, | |
| abstract = {The invention is a method for preconditioning a palladium containing automotive catalyst by subjecting the catalyst to oxidation by means of an oxidizing gas containing at least 0.85\% oxygen at a temperature of at least 450.degree. C. preferably for at least 15 seconds. This oxidation can be carried out before or after engine shutdown. The catalyst is placed in the exhaust system in a location whereby the catalyst attains this temperature during steady state warm-up operation of the engine.}, | |
| nationality = {United States}, | |
| assignee = {Ford Global Technologies, Inc.}, | |
| number = {6187709}, | |
| urldate = {2012-07-09}, | |
| author = {McCabe, Robert Walter}, | |
| month = feb, | |
| year = {2001}, | |
| note = {U.S. Classification: 502/52 | |
| International Classification: : B01J 2034} | |
| } | |
| @article{vlachos_multiscale_2012, | |
| title = {Multiscale modeling for emergent behavior, complexity, and combinatorial explosion}, | |
| volume = {58}, | |
| issn = {1547-5905}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/aic.13803/abstract}, | |
| doi = {10.1002/aic.13803}, | |
| language = {en}, | |
| number = {5}, | |
| urldate = {2016-02-27}, | |
| journal = {AIChE Journal}, | |
| author = {Vlachos, Dionisios G.}, | |
| month = may, | |
| year = {2012}, | |
| keywords = {Catalysis, energy, materials, modeling, self-assembly}, | |
| pages = {1314--1325}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8UKHV8MH/Vlachos - 2012 - Multiscale modeling for emergent behavior, complex.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PUJ8WFU9/abstract.html:text/html} | |
| } | |
| @article{frey_implications_2014, | |
| title = {Implications of coverage-dependent {O} adsorption for catalytic {NO} oxidation on the late transition metals}, | |
| volume = {4}, | |
| issn = {2044-4761}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2014/cy/c4cy00763h}, | |
| doi = {10.1039/C4CY00763H}, | |
| abstract = {Adsorbate interactions affect both the energies and arrangements of adsorbates on surfaces and consequently influence rates of surface chemical reactions. Here we examine these effects for a rate-limiting O2 dissociation model of catalytic NO oxidation on the late transition metals. We report periodic density functional theory calculations of atomic oxygen adsorption on the (0001) facets of Ru, Os, and Co, and the (111) facets of Rh, Ir, Ni, Pd, Pt, Cu, Ag, and Au and correlate these results using cluster expansion (CE) representations. We use grand canonical Monte Carlo simulations implementing these CE Hamiltonians to determine both the number and energetics of first-nearest-neighbor binding site vacancies available for the dissociative adsorption of O2 at conditions representative of catalytic NO oxidation. We estimate steady-state turnover frequencies and compare results to predictions using non-interacting adsorbates. We show that coverage dependence manifests itself in both the energetics and statistical availability of reaction sites and causes rates to deviate substantially from the coverage-independent limit.}, | |
| language = {en}, | |
| number = {12}, | |
| urldate = {2015-01-26}, | |
| journal = {Catalysis Science \& Technology}, | |
| author = {Frey, Kurt and Schmidt, David J. and Wolverton, C. and Schneider, William F.}, | |
| month = nov, | |
| year = {2014}, | |
| pages = {4356--4365} | |
| } | |
| @article{yang_tuning_2013, | |
| title = {Tuning the {Catalytic} {Activity} of {Ru}@{Pt} {Core}–{Shell} {Nanoparticles} for the {Oxygen} {Reduction} {Reaction} by {Varying} the {Shell} {Thickness}}, | |
| volume = {117}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp309990e}, | |
| doi = {10.1021/jp309990e}, | |
| abstract = {The kinetics of the oxygen reduction reaction (ORR) was investigated in acid solutions on Pt monolayers that were deposited on carbon-supported Ru nanoparticles using the rotating disk electrode technique. The Pt mass and specific ORR activities greatly depend on the number of Pt monolayers, and the optimum activity occurs with two Pt monolayers. Density functional theory calculations showed that Pt overlayers destabilize O* and OH* with respect to pure Pt, leading to more favorable hydrogenation kinetics. However, with only a single Pt overlayer, the destabilization is too much, and O?O bond breaking becomes rate limiting. Two to three Pt monolayers supported on the Ru core of our nanoparticles lead to increased activity. This work demonstrates that one can modulate the ORR activity of Pt monolayers supported on other metals by eliminating a part of the ligand effect by increasing the thickness of the Pt shell on top of the supporting metal surface.}, | |
| number = {4}, | |
| urldate = {2015-03-06}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Yang, Lijun and Vukmirovic, Miomir B. and Su, Dong and Sasaki, Kotaro and Herron, Jeffrey A. and Mavrikakis, Manos and Liao, Shijun and Adzic, Radoslav R.}, | |
| month = jan, | |
| year = {2013}, | |
| pages = {1748--1753}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IFVDZD9Q/Yang et al. - 2013 - Tuning the Catalytic Activity of Ru@Pt Core–Shell .pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/APXFNCDN/jp309990e.html:text/html} | |
| } | |
| @inproceedings{hoad_automating_2008, | |
| address = {Miami, Florida}, | |
| series = {{WSC} '08}, | |
| title = {Automating {Warm}-up {Length} {Estimation}}, | |
| isbn = {978-1-4244-2708-6}, | |
| url = {http://dl.acm.org/citation.cfm?id=1516744.1516846}, | |
| abstract = {There are two key issues in assuring the accuracy of estimates of performance obtained from a simulation model. The first is the removal of any initialisation bias, the second is ensuring that enough output data is produced to obtain an accurate estimate of performance. This paper is concerned with the first issue, and more specifically warm-up estimation. A continuing research project is described that aims to produce an automated procedure, for inclusion into commercial simulation software, for estimating the length of warm-up and hence removing initialisation bias from simulation output data.}, | |
| urldate = {2016-03-07}, | |
| booktitle = {Proceedings of the 40th {Conference} on {Winter} {Simulation}}, | |
| publisher = {Winter Simulation Conference}, | |
| author = {Hoad, Kathryn and Robinson, Stewart and Davies, Ruth}, | |
| year = {2008}, | |
| pages = {532--540} | |
| } | |
| @article{norskov_towards_2009, | |
| title = {Towards the computational design of solid catalysts}, | |
| volume = {1}, | |
| issn = {1755-4330}, | |
| url = {http://dx.doi.org/10.1038/nchem.121}, | |
| doi = {10.1038/nchem.121}, | |
| number = {1}, | |
| urldate = {2010-05-07}, | |
| journal = {Nat Chem}, | |
| author = {Norskov, J. K. and Bligaard, T. and Rossmeisl, J. and Christensen, C. H.}, | |
| month = apr, | |
| year = {2009}, | |
| pages = {37--46} | |
| } | |
| @article{weiss_mechanism_2010, | |
| title = {Mechanism and site requirements for {NO} oxidation on {Pd} catalysts}, | |
| volume = {272}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/B6WHJ-4YTD7K8-1/2/4fef6c044edccd430d3ecf5302ca0767}, | |
| doi = {10.1016/j.jcat.2010.03.010}, | |
| abstract = {Kinetic and isotopic methods were used to establish the identity and kinetic relevance of elementary steps and the effects of cluster size for NO oxidation on supported Pd catalysts. O2 activation on vacancies within nearly saturated oxygen adlayers is the sole kinetically relevant step. Water, present in combustion effluents, inhibits NO oxidation via reversible adsorption on vacancies to form unreactive OH species. The coverage and chemical potential of oxygen are determined by the NO2/NO ratios prevalent during catalysis; they are rigorously described by O2 virtual pressures accessible to measurement. At a given oxygen chemical potential, O2 activation during 16O2-18O2 exchange and NO oxidation occurs at similar rates, indicating that NO-assisted O2 activation is not required for NO oxidation turnovers. These findings confirm the rigor and relevance of O2 virtual pressure as a measurable surrogate for the oxygen chemical potential during catalysis, as well as the role of mobile oxygen species, which allow O2 dissociation to occur on isolated vacancies. Oxygen chemical potentials prevalent during NO oxidation cause active clusters to exist as PdO at all relevant conditions, consistent with steady-state turnover rates that are insensitive to reductive or oxidative treatments. NO oxidation turnover rates decrease as PdO clusters become smaller because of stronger oxygen binding and lower vacancy concentrations in small clusters. The catalytic consequences of size are similar on PdO and Pt clusters, despite their different oxidation state, consistent with a common requirement for surface vacancies in O2 activation steps on both catalysts. Such requirements lead to strong NO2 inhibition effects and to a marked increase in NO oxidation rates when NO2 adsorbents, present as physical mixtures, decrease NO2 concentrations near active sites.}, | |
| number = {1}, | |
| urldate = {2010-12-13}, | |
| journal = {Journal of Catalysis}, | |
| author = {Weiss, Brian M. and Iglesia, Enrique}, | |
| month = may, | |
| year = {2010}, | |
| keywords = {Cluster size effects, Lean NOx traps, Nitric oxide, NOx storage, Oxidation catalysis, Palladium}, | |
| pages = {74--81}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KTBV5TSM/Weiss and Iglesia - 2010 - Mechanism and site requirements for NO oxidation o.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/C2KAUCW9/science.html:text/html} | |
| } | |
| @book{fish_multiscale_2009, | |
| title = {Multiscale {Methods}: {Bridging} the {Scales} in {Science} and {Engineering}}, | |
| isbn = {978-0-19-923385-4}, | |
| shorttitle = {Multiscale {Methods}}, | |
| publisher = {Oxford University Press}, | |
| author = {Fish, Jacob}, | |
| month = apr, | |
| year = {2009} | |
| } | |
| @book{arfken_mathematical_2000, | |
| edition = {5}, | |
| title = {Mathematical {Methods} for {Physicists}, {Fifth} {Edition}}, | |
| isbn = {0-12-059825-6}, | |
| publisher = {Academic Press}, | |
| author = {Arfken, George B. and Weber, Hans J. and Harris, Frank}, | |
| month = nov, | |
| year = {2000} | |
| } | |
| @article{ganchenkova_annealing_2005, | |
| title = {Annealing of vacancy complexes in {P}-doped silicon}, | |
| volume = {228}, | |
| issn = {0168-583X}, | |
| url = {http://www.sciencedirect.com/science/article/B6TJN-4DVBX6H-2/2/72d11071132cbf0592c0d58f7e937996}, | |
| doi = {10.1016/j.nimb.2004.10.047}, | |
| abstract = {In this paper we discuss possible mechanisms of PV and V2 annealing in Si. Our approach includes a combination of density functional theory and lattice kinetic Monte-Carlo (LKMC) simulations. The density functional theory is used to find the binding energies and jump barriers for P-V and V-V pairs at different separations (from one to three interatomic bonds between complex constituents) and in different charge states. The mobility and interaction of vacancies and vacancy complexes is simulated by LKMC with event probabilities calculated based on the energies from ab initio calculations.}, | |
| number = {1-4}, | |
| urldate = {2010-03-10}, | |
| journal = {Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms}, | |
| author = {Ganchenkova, M.G. and Borodin, V.A. and Nieminen, R.M.}, | |
| month = jan, | |
| year = {2005}, | |
| keywords = {Annealing, Density functional theory, Divacancy, E-center, Monte-Carlo simulation, Phosphorus, Silicon}, | |
| pages = {218--225}, | |
| annote = {Paper that is pointed to, when Nieminen uses the 'casino' LKMC code.} | |
| } | |
| @misc{_wiley:_????, | |
| title = {Wiley: {Introduction} to {Statistical} {Quality} {Control}, 7th {Edition} - {Douglas} {C}. {Montgomery}}, | |
| shorttitle = {Wiley}, | |
| url = {http://www.wiley.com/WileyCDA/WileyTitle/productCd-EHEP002023.html}, | |
| urldate = {2016-03-08}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JBPPJCAF/productCd-EHEP002023.html:text/html} | |
| } | |
| @article{esch_atomic_1999, | |
| title = {Atomic nitrogen on steps: {A} fast x-ray photoelectron spectroscopy study of the {NO} uptake on {Rh}(533), {Rh}(311), and {Rh}(111)}, | |
| volume = {110}, | |
| issn = {0021-9606, 1089-7690}, | |
| shorttitle = {Atomic nitrogen on steps}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/110/8/10.1063/1.478282}, | |
| doi = {10.1063/1.478282}, | |
| abstract = {The interaction of NO with a flat and two stepped Rh(111) surfaces was studied at different temperatures by monitoring in situ the evolution of the O 1s and N 1s spectra during NO exposure using fast high resolution x-ray photoelectron spectroscopy. The O 1s and N 1s intensities and binding energies were used to fingerprint the types of adsorbed species and to monitor the changes in their coverage and adsorption sites. From the O 1s intensity during uptake on Rh(533) it was determined that the NO initial sticking coefficient is temperature independent between 330 and 490 K. The N 1s spectra revealed the consecutive appearance of two atomic nitrogen species. By comparing the N 1s spectra on Rh(533) with those measured on Rh(111) and Rh(311) these species were attributed to adsorption on terrace sites, N T , and step sites, N S . N T is the only species formed in the initial stage of adsorption, whereas the N S species appears later on. This finding indicates that the NO dissociation occurs on terrace adsorption sites in the low coverage regime (total coverage ⩽0.25 monolayers). The stepped surfaces conserve a high reactivity at higher coverages because the NO dissociation continues on the steps after the terraces have been filled. The abrupt changes in the NO dissociation probability with increasing adsorbate coverage are discussed in terms of destabilization of the N T species by repulsive interactions and of subsequent compression of the adsorbed O and NO.}, | |
| number = {8}, | |
| urldate = {2015-02-06}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Esch, F. and Baraldi, A. and Comelli, C. and Lizzit, S. and Kiskinova, M. and Cobden, P. D. and Nieuwenhuys, B. E.}, | |
| month = feb, | |
| year = {1999}, | |
| keywords = {Adsorption, Atomic spectra, Atom surface interactions, Dissociation, X-ray photoelectron spectroscopy}, | |
| pages = {4013--4019} | |
| } | |
| @book{iosifescu_finite_2007, | |
| title = {Finite {Markov} {Processes} and {Their} {Applications}}, | |
| isbn = {978-0-486-45869-4}, | |
| abstract = {A self-contained treatment, this text covers both theory and applications. Topics include homogeneous finite and infinite Markov chains, including those employed in the mathematical modeling of psychology and genetics; the basics of nonhomogeneous finite Markov chain theory; and a study of Markovian dependence in continuous time. 1980 edition.}, | |
| language = {en}, | |
| publisher = {Dover Publications}, | |
| author = {Iosifescu, Marius}, | |
| year = {2007}, | |
| keywords = {Mathematics / Applied, Mathematics / General, Mathematics / Probability \& Statistics / General, Mathematics / Probability \& Statistics / Stochastic Processes} | |
| } | |
| @article{li_co2_2012, | |
| title = {{CO}2 {Reduction} at {Low} {Overpotential} on {Cu} {Electrodes} {Resulting} from the {Reduction} of {Thick} {Cu}2O {Films}}, | |
| volume = {134}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja3010978}, | |
| doi = {10.1021/ja3010978}, | |
| abstract = {Modified Cu electrodes were prepared by annealing Cu foil in air and electrochemically reducing the resulting Cu2O layers. The CO2 reduction activities of these electrodes exhibited a strong dependence on the initial thickness of the Cu2O layer. Thin Cu2O layers formed by annealing at 130 °C resulted in electrodes whose activities were indistinguishable from those of polycrystalline Cu. In contrast, Cu2O layers formed at 500 °C that were ≥??3 ?m thick resulted in electrodes that exhibited large roughness factors and required 0.5 V less overpotential than polycrystalline Cu to reduce CO2 at a higher rate than H2O. The combination of these features resulted in CO2 reduction geometric current densities {\textgreater}1 mA/cm2 at overpotentials {\textless}0.4 V, a higher level of activity than all previously reported metal electrodes evaluated under comparable conditions. Moreover, the activity of the modified electrodes was stable over the course of several hours, whereas a polycrystalline Cu electrode exhibited deactivation within 1 h under identical conditions. The electrodes described here may be particularly useful for elucidating the structural properties of Cu that determine the distribution between CO2 and H2O reduction and provide a promising lead for the development of practical catalysts for electrolytic fuel synthesis.}, | |
| number = {17}, | |
| urldate = {2015-09-30}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Li, Christina W. and Kanan, Matthew W.}, | |
| month = may, | |
| year = {2012}, | |
| pages = {7231--7234}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/NZZNKRNK/Li and Kanan - 2012 - CO2 Reduction at Low Overpotential on Cu Electrode.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2GQ9CUDQ/ja3010978.html:text/html} | |
| } | |
| @misc{_podcast_????, | |
| title = {Podcast {Archives} - {Page} 9 of 38}, | |
| url = {http://www.buddhistgeeks.com/category/podcast/page/9/}, | |
| urldate = {2015-10-31}, | |
| journal = {Buddhist Geeks}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VGCM5J8C/9.html:text/html} | |
| } | |
| @article{pulay_geometry_1992, | |
| title = {Geometry optimization in redundant internal coordinates}, | |
| volume = {96}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v96/i4/p2856_s1}, | |
| doi = {doi:10.1063/1.462844}, | |
| abstract = {The gradient geometry‐optimization procedure is reformulated in terms of redundant internal coordinates. By replacing the matrix inverse with the generalized inverse, the usual Newton–Raphson–type algorithms can be formulated in exactly the same way for redundant and nonredundant coordinates. Optimization in redundant coordinates is particularly useful for bridged polycyclic compounds and cage structures where it is difficult to define physically reasonable redundancy‐free internal coordinates. This procedure, already used for the geometry optimization of porphine, C20N4H14, is illustrated here at the ab initio self‐consistent‐field level for the four‐membered ring azetidine, for bicyclo[2.2.2]octane, and for the four‐ring system C16O2H22, the skeleton of taxol.}, | |
| number = {4}, | |
| urldate = {2013-08-21}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Pulay, P. and Fogarasi, G.}, | |
| month = feb, | |
| year = {1992}, | |
| pages = {2856--2860} | |
| } | |
| @article{hoover_constant-pressure_1986, | |
| title = {Constant-pressure equations of motion}, | |
| volume = {34}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevA.34.2499}, | |
| doi = {10.1103/PhysRevA.34.2499}, | |
| abstract = {Some of the differences among several alternative formulations of constant-pressure molecular dynamics are described. The formulations all agree in the large-system limit, but differ for small systems.}, | |
| number = {3}, | |
| urldate = {2010-07-03}, | |
| journal = {Physical Review A}, | |
| author = {Hoover, William G.}, | |
| year = {1986}, | |
| pages = {2499} | |
| } | |
| @article{inderwildi_fischertropsch_2008, | |
| title = {Fischer−{Tropsch} {Mechanism} {Revisited}: {Alternative} {Pathways} for the {Production} of {Higher} {Hydrocarbons} from {Synthesis} {Gas}}, | |
| volume = {112}, | |
| issn = {1932-7447}, | |
| shorttitle = {Fischer−{Tropsch} {Mechanism} {Revisited}}, | |
| url = {http://dx.doi.org/10.1021/jp710674q}, | |
| doi = {10.1021/jp710674q}, | |
| abstract = {Evidence from density functional theory calculations that the main reaction pathway for the Fischer?Tropsch process on Co\{0001\} is not the carbide mechanism but an alternative branch starting with the hydrogenation of CO to an oxymethylidyne species. We show that hydrogenation is the main reaction path at realistic pressure using microkinetic simulations and thereby bridge the pressure gap in heterogeneous catalysis.}, | |
| number = {5}, | |
| urldate = {2013-11-27}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Inderwildi, Oliver R. and Jenkins, Stephen J. and King, David A.}, | |
| month = feb, | |
| year = {2008}, | |
| pages = {1305--1307} | |
| } | |
| @article{deraz_production_2008, | |
| title = {Production and characterization of pure and doped copper ferrite nanoparticles}, | |
| volume = {82}, | |
| issn = {0165-2370}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0165237008000363}, | |
| doi = {10.1016/j.jaap.2008.03.009}, | |
| abstract = {The effects of calcination temperature and doping with either MgO or Al2O3 (2 and 6 mol \%) on solid-state reactions between CuO and Fe2O3 have been investigated using DSC, XRD, IR, SEM and TEM techniques. The mechanical mixing of known amounts of basic copper carbonate and α-Fe2O3 were employed, however magnesium and aluminum were added as magnesium and aluminum nitrates. Pure and doped mixed solids were subjected to heat treatment at 800–1000 °C. | |
| The results obtained revealed that CuO underwent solid–solid interaction with Fe2O3 at temperatures starting from 800 °C producing nanocrystalline CuFe2O4. The degree of propagation of this reaction increases progressively by increasing both the calcination temperature and the amounts of dopant added. The promotion effect of MgO and Al2O3 towards the ferrite formation was attributed to an effective increase in the mobility of the various reacting cations. The activation energy of CuFe2O4 formation was evaluated to be 150, 100, and 115 kJ mol−1 for pure mixed solids and those doped with 6 mol \% MgO and 6 mol \% Al2O3, respectively.}, | |
| number = {2}, | |
| urldate = {2015-10-12}, | |
| journal = {Journal of Analytical and Applied Pyrolysis}, | |
| author = {Deraz, N. M.}, | |
| month = jul, | |
| year = {2008}, | |
| keywords = {Al2O3 doping, Calcination temperature, CuFe2O4, MgO}, | |
| pages = {212--222} | |
| } | |
| @article{_ruckkehr_2015, | |
| title = {Ruckkehr der ‘{Familie}’ im {Zeitalter} des {Paradigmenverlustes} - {Am} {Beispiel} von {Arno} {Geigers} {Generationenroman} {Es} geht uns gut‘}, | |
| volume = {33}, | |
| abstract = {Anlasslich der Verleihung des ersten Deutschen Buchpreises 2005 an Arno Geiger fur seinen Familienroman Es geht uns gut‘ (2005) kommentierte Bernhard Jahn, der seit der Wende spurbare Trend zum Familienroman sei offensichtlich bestatigt worden. Er stellte auch fest, dass die ‘neuen’ Familienromane Generationenromane seien, die chronologisch mindestens drei Generationen umfassten, wobei sich die Familie als genealogische Kette erweise. Die zeitliche Ausweitung bringt in den Familienromanen die diachrone Dimension des Generationenbegriffs ins Spiel, die seit dem Karl Mannheimschen Generationenkonzept, das den besonderen Akzent auf die synchrone Seite legt, weitgehend ignoriert worden ist. Somit werden die Texte, die sich mit den familiaren Generationenproblemen auseinandersetzen, in der vorliegenden Arbeit als Generationenromane verstanden. Heutzutage fuhren wir kein GroSSfamilienleben mehr, sondern bevorzugen uber das Kleinfamiliare hinaus sogar das ‘Single-Leben’. In der Tat standen die Single- Existenz und die damit einhergehenden Probleme in den vorher beliebten Popromanen im Mittelpunkt. Woran liegt dann an die heutige Renaissance der Generationenromane? Die vorliegende Arbeit versucht, am Beispiel Arno Geigers Es geht uns gut‘ aufzuzeigen, was fur Bedeutungen und Funktionen die Familie in den ‘neuen’ Generationenromanen hat. In Arno Geigers Es geht uns gut‘ hat Philipp, die familiar unambitionierte Hauptfigur, ein Trauma vor verbindlichen Beziehungen und will das von seiner GroSSmutter geerbte Haus sofort auflosen. Er geht dabei in doppelter Weise vor: Zum Ausraumen des Dachbodens, der sich spater im von Alma erzahlten Kapitel als ‘Speicher’ fur Familientraumata erweist, engagiert er zwei Schwarzarbeiter aus der Ukraine. Aber er selbst bleibt nur an der Vortreppe der Villa und beschaftigt sich mit dem Nachdenken und Schreiben uber seine Familie. Dabei wird ihm immer bewusster, dass er ein Teil der genealogischen Familienkette ist, und sein ‘Jetzt’ mit der vergangenen Familiengeschichte eng zusammenhangt. Auch wenn Philipps Fertigstellung seiner Familiengeschichte im Romantext Arno Geigers nicht erwahnt wird, konnte man den Eindruck gewinnen, als ware Es geht uns gut‘ ein von Philipp verfasster Roman, weil Philipp unter anderem auch Schriftsteller ist, es in den Rahmengeschichten fast nur um Philipps Nachdenken und Notizen geht, und acht ‘historische Kapitel’ dazwischen eingefugt sind. Die durch die Retrospektive gelungene Familienrekonstruktion lasst ihn seine Identitat verstarken, so dass er am Ende in die ‘Zukunft’ sowie ins ‘Fremde’ fortschreiten und sogar die zwei ‘fremden’ Schwarzarbeiter als ‘Gefahrten’ aufnehmen kann. So konnte man feststellen, dass die Familie in Es geht uns gut‘ nicht nur als Ort gilt, wo es zwischenmenschliche Konflikte gibt, aus denen Traumata entstehen, und die dann von Generation zu Generation unterschwellig weitervererbt werden, sondern auch als Konservierungsort, an dem man die Moglichkeiten bekommt, sich der Familie gegenuberzustellen, dadurch seine Identitat zu bestatigen oder neu zu entdecken, und schlieSSlich damit die Zwiste beizulegen.}, | |
| journal = {Franz Kafka}, | |
| author = {김진숙}, | |
| year = {2015}, | |
| note = {KJD:ART002004760}, | |
| pages = {203--222} | |
| } | |
| @article{behm_adsorption_1980, | |
| title = {Adsorption of {CO} on {Pd}(100)}, | |
| volume = {73}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v73/i6/p2984/s1&Agg=doi}, | |
| doi = {10.1063/1.440430}, | |
| number = {6}, | |
| urldate = {2010-04-26}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Behm, R. J. and Christmann, K. and Ertl, G. and Van Hove, M. A.}, | |
| year = {1980}, | |
| pages = {2984}, | |
| annote = {Characterized adsorption sites of CO on Pd(100) | |
| as well as Pd(100) surface termination} | |
| } | |
| @article{gros_coverage_2011, | |
| title = {Coverage effects in the adsorption of {H}2 on {Pd}(100) studied by ab initio molecular dynamics simulations}, | |
| volume = {135}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org.eaccess.ub.tum.de/content/aip/journal/jcp/135/17/10.1063/1.3656765}, | |
| doi = {10.1063/1.3656765}, | |
| abstract = {The interaction of hydrogen with palladium surfaces represents one of the model systems for the study of the adsorption and absorptionat metal surfaces.Theoretical gas-surface dynamics studies have usually concentrated on the adsorptiondynamics on clean surfaces. Only recently it has become possible, based on advances in the electronic structure codes and improvements in the computer power, to address the much more complex problem of the adsorptiondynamics on precoveredsurfaces. Here, I present ab initiomolecular dynamics (AIMD) simulations based on periodic density functional theory(DFT) calculations of the adsorption of H2 on hydrogen-precovered Pd(100) for a broad variety of different hydrogen coverage structures. The stability of the adsorbate structures and the adsorptiondynamics are analyzed in detail. Calculated sticking probabilities are larger than expected for pure site-blocking consistent with experimental results. It turns out that the adsorptiondynamics on the strongly corrugated surfaces depends sensitively on the dynamic response of the substrate atoms upon the impact of the impinging H2 molecules. In addition, for some structures the adsorption probability was evaluated as a function of the kinetic energy.Adsorbate structures corresponding to the same coverage but with different arrangements of the adsorbed atoms can lead to a qualitatively different dependence of the adsorption probability on the kinetic energy changing also the order of the preferred structures, as far as the adsorption is concerned, as a function of the kinetic energy. This indicates that dynamical effects such as steering and dynamical trapping play an important role in the adsorption on these precovered substrates.}, | |
| number = {17}, | |
| urldate = {2014-06-05}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Groß, Axel}, | |
| month = nov, | |
| year = {2011}, | |
| keywords = {Adsorbate structures, Adsorption, Dissociation, Surface dynamics, Vacancies}, | |
| pages = {174707} | |
| } | |
| @article{behbahani_non-linear_2015, | |
| title = {Non-linear {Poincare} analysis of respiratory efforts in sleep apnea}, | |
| volume = {116}, | |
| doi = {10.4149/BLL_2015_081}, | |
| abstract = {OBJECTIVES: Obstructive sleep apnea (OSA) is a risk factor for hypertension, has effects on cardiovascular system and increases the sympathetic activity. The aim of the study was to evaluate the effectiveness of the non-linear Poincare plot analysis to predict OSA based on polysomnography (PSG). METHODS: The database of this study was collected by the sleep laboratory at the Philipps University in Marburg, Germany. It includes}, | |
| number = {7}, | |
| journal = {Bratislava Medical Journal-Bratislavske Lekarske Listy}, | |
| author = {Behbahani, S. and Moridani, M. K.}, | |
| year = {2015}, | |
| note = {WOS:000359391500007}, | |
| pages = {426--432} | |
| } | |
| @article{kleinman_crystal_1960, | |
| title = {Crystal {Potential} and {Energy} {Bands} of {Semiconductors}. {III}. {Self}-{Consistent} {Calculations} for {Silicon}}, | |
| volume = {118}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRev.118.1153}, | |
| doi = {10.1103/PhysRev.118.1153}, | |
| abstract = {An approximately self-consistent crystal potential is constructed for Si from a superposition of free-atom core and a sampling of crystal valence band charge densities. Valence-core exchange is calculated directly from core wave functions while valence-valence exchange is included using momentum-independent and momentum-dependent approximations taken from the results for a free-electron gas. The resulting crystal potential is surprisingly similar to one previously obtained by Woodruff from a superposition of free-atom charge densities. The calculated valence wave functions in the core region differ substantially from those of Woodruff because of the variational method used by him to calculate wave functions in that region. As a result the calculated energy gap is changed from Woodruff's value of 4 ev to about 1.5 ev, in substantially better agreement with the experimental value (1.1 ev). The various uncertainties in the calculation are listed; it is concluded that the relative position of levels near the band gap should be correct to within about 1 ev. Effective masses are also calculated and compared with experiment; the agreement is quite good.}, | |
| number = {5}, | |
| urldate = {2014-04-28}, | |
| journal = {Physical Review}, | |
| author = {Kleinman, Leonard and Phillips, James C.}, | |
| month = jun, | |
| year = {1960}, | |
| pages = {1153--1167} | |
| } | |
| @book{fletcher_practical_1988, | |
| address = {Chichester ; New York}, | |
| edition = {2nd edition}, | |
| title = {Practical {Methods} of {Optimization}, 2nd {Edition}}, | |
| isbn = {978-0-471-91547-8}, | |
| abstract = {Fully describes optimization methods that are currently most valuable in solving real-life problems. Since optimization has applications in almost every branch of science and technology, the text emphasizes their practical aspects in conjunction with the heuristics useful in making them perform more reliably and efficiently. To this end, it presents comparative numerical studies to give readers a feel for possibile applications and to illustrate the problems in assessing evidence. Also provides theoretical background which provides insights into how methods are derived. This edition offers revised coverage of basic theory and standard techniques, with updated discussions of line search methods, Newton and quasi-Newton methods, and conjugate direction methods, as well as a comprehensive treatment of restricted step or trust region methods not commonly found in the literature. Also includes recent developments in hybrid methods for nonlinear least squares; an extended discussion of linear programming, with new methods for stable updating of LU factors; and a completely new section on network programming. Chapters include computer subroutines, worked examples, and study questions.}, | |
| language = {English}, | |
| publisher = {Wiley}, | |
| author = {Fletcher, R.}, | |
| month = jan, | |
| year = {1988} | |
| } | |
| @article{dabo_electrostatics_2008, | |
| title = {Electrostatics in periodic boundary conditions and real-space corrections}, | |
| volume = {77}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.77.115139}, | |
| doi = {10.1103/PhysRevB.77.115139}, | |
| abstract = {We address periodic-image errors arising from the use of periodic boundary conditions to describe systems that do not exhibit full three-dimensional periodicity. The difference between the periodic potential, as straightforwardly obtained from a Fourier transform, and the potential satisfying any other boundary conditions can be characterized analytically. In light of this observation, we present an efficient real-space method to correct periodic-image errors, based on a multigrid solver for the potential difference, and demonstrate that excellent convergence of the energy with respect to cell size can be achieved in practical calculations. Additionally, we derive rapidly convergent expansions for determining the Madelung constants of point-charge assemblies in one, two, and three dimensions.}, | |
| number = {11}, | |
| urldate = {2015-04-15}, | |
| journal = {Physical Review B}, | |
| author = {Dabo, Ismaila and Kozinsky, Boris and Singh-Miller, Nicholas E. and Marzari, Nicola}, | |
| month = mar, | |
| year = {2008}, | |
| pages = {115139}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZPVBQDAR/PhysRevB.77.html:text/html} | |
| } | |
| @article{glassey_energy_2006, | |
| title = {Energy partitioning studies of adsorbate repulsion: {Chemisorption} and coadsorption of {CO} and {NO} on the {Pd}(1 1 1) surface}, | |
| volume = {600}, | |
| issn = {0039-6028}, | |
| shorttitle = {Energy partitioning studies of adsorbate repulsion}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602805011507}, | |
| doi = {10.1016/j.susc.2005.10.014}, | |
| abstract = {Hamilton population (HP) analysis—a bond-by-bond partitioning of the electronic energy—is used to elucidate the physical mechanisms by which direct (through-space) and surface-mediated interactions between adsorbates are propagated in ordered CO, NO and mixed CO/NO phases on the Pd(1 1 1) surface. Analysis of ( 3 × 3 ) R 30 ° -CO and NO phases at one-third coverage, c(4 × 2)-2CO, 2NO, and mixed CO/NO phases at half-coverage, and p(2 × 2)-3CO and 3NO phases at high (0.75 ML) coverage demonstrates that, in each case, the interaction between neighboring adsorbates is principally surface-mediated. Within the HP description, direct interactions between neighboring adsorbates are found to be of little consequence, even at high (0.75 ML) adsorbate coverages. At each coverage, the surface-mediated interaction between adsorbates primarily results from a reduction in surface–adsorbate bonding that, in turn, results from the competition between neighboring adsorbates for bonding to individual surface atoms. The magnitude of the surface-mediated interaction is shown to be strongly influenced by the relative orientation of the adsorbates about intervening surface atoms. As such, the surface-mediated interaction between adsorbates is not found to be a simple function of adsorbate separation. The reduction in surface–adsorbate bonding about shared surface atoms is shown to be influenced by the extent to which neighboring adsorbates compete for σ and π bonding with the intervening surface atoms. The extent to which the interaction between neighboring CO and/or NO molecules is mediated by Pd–Pd bonds within the surface is also shown to be a function of the respective ability of CO and NO to act as σ-donors and π-acceptors.}, | |
| number = {1}, | |
| urldate = {2015-03-08}, | |
| journal = {Surface Science}, | |
| author = {Glassey, Wingfield V.}, | |
| month = jan, | |
| year = {2006}, | |
| keywords = {Carbon monoxide, Chemisorption, Coadsorption, Model calculations, Nitrogen monoxide}, | |
| pages = {173--194}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PVKZBT9K/Glassey - 2006 - Energy partitioning studies of adsorbate repulsion.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/S67BUEF6/S0039602805011507.html:text/html} | |
| } | |
| @article{eu_irreversible_1982, | |
| title = {Irreversible thermodynamics of fluids}, | |
| volume = {140}, | |
| issn = {0003-4916}, | |
| url = {http://www.sciencedirect.com/science/article/B6WB1-4DF4YCN-T6/2/da3e4bddeabfa21e5b45e43e46244985}, | |
| doi = {10.1016/0003-4916(82)90163-4}, | |
| abstract = {Irreversible thermodynamics of fluids is formulated based on a set of postulates. The theory thus constructed generalizes thermostatics and linear irreversible thermodynamics into the realm of nonlinear irreversible processes. In this theory the extended Gibbs relation and the entropy balance equation appear as a pair of mutually consistent equations under the postulates made. An equivalent theory is also formulated by replacing one of the postulates with another that is basically a variational principle. The variational principle yields the evolution equations for fluxes as the Euler equations that extremize the variational functional postulated. The local form of the extremized variational functional is the entropy balance equation for the irreversible processes in the system. Some further consequences of the theory are also considered. For example, nonequilibrium specific heats are shown to be at least quadratic functions of fluxes and reduce to the equilibrium specific heats in the limit of vanishing fluxes. In order to illustrate an example of possible applications, we have considered nonlinear transport processes in fluids. The connections of the present theory with other theories are discussed.}, | |
| number = {2}, | |
| urldate = {2009-05-26}, | |
| journal = {Annals of Physics}, | |
| author = {Eu, Byung Chan}, | |
| month = may, | |
| year = {1982}, | |
| pages = {341--371}, | |
| file = {ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/46NSZMVK/science.html:text/html} | |
| } | |
| @article{tushaus_understanding_1990, | |
| title = {Understanding the structure of high coverage {CO} adlayers}, | |
| volume = {51}, | |
| issn = {0947-8396}, | |
| url = {http://www.springerlink.com/content/hx11r8182813458k/abstract/}, | |
| doi = {10.1007/BF00324270}, | |
| abstract = {Vibrational spectroscopy has indicated that the ordered overlayers formed by CO on metal surfaces at high coverage are not “compression” structures, or “floating” phases, but rather coincident site lattices in which the molecules remain adsorbed on high symmetry sites. In an equivalent description such layers may be regarded as a mixture of phase and anti-phase domains of a lower coverage structure separated by regularly spaced domain walls (solitons), at which the local CO density is higher. Due to the flat potential energy surface the molecules at the domain walls can adjust to the repulsive CO-CO interaction by moving off the high symmetry sites. The soliton model has the advantage of providing a convenient description of the formation of such phases and of the transitions from one phase to another. In the present paper low energy electron diffraction (LEED) and infrared spectroscopy are used to illustrate these phenomena in the adsorption systems Pt111-CO and Pd111-CO.}, | |
| number = {2}, | |
| urldate = {2012-06-18}, | |
| journal = {Applied Physics A: Materials Science \& Processing}, | |
| author = {Tüshaus, M. and Berndt, W. and Conrad, H. and Bradshaw, A. M. and Persson, B.}, | |
| year = {1990}, | |
| keywords = {Physics and Astronomy}, | |
| pages = {91--98} | |
| } | |
| @article{kang_effect_????, | |
| title = {Effect of {Aging} {Atmosphere} on {Thermal} {Sintering} of {Modern} {Commercial} {TWCs}}, | |
| issn = {1022-5528, 1572-9028}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1007/s11244-013-9970-z}, | |
| doi = {10.1007/s11244-013-9970-z}, | |
| abstract = {The effect of aging atmosphere on the sintering behavior of commercial Pd and Rh catalysts as well as the TWC performance thereof has been investigated under straight oxidizing, reducing and periodic cycling aging conditions, in search of useful guidance in the optimum design of thermally durable TWCs for advanced gasoline engines equipped with the deceleration fuel cutoff technology. Pd and Rh catalysts individually exhibit an opposite trend in the thermal sintering behavior with respect to the aging atmosphere. Under oxidizing conditions, the Pd catalyst becomes more resistant to sintering in higher O2 concentrations, whereas the Rh catalyst reveals the opposite behavior, regardless of the aging temperature. Physicochemical characterizations by using TGA and CO chemisorption have indicated that the state of Pd (PdO vs. Pd0) and Rh (Rh2O3 vs. Rh0) on the catalyst surface formed during the thermal aging plays an important role for determining the trend of thermal sintering; the positive effect of the O2 concentration on Pd sintering is attributable primarily to the formation of PdO, while the main cause for severe deactivation of the Rh catalyst under oxidizing conditions is the diffusion of Rh2O3 into the support along with the agglomeration of Rh particles.}, | |
| language = {en}, | |
| urldate = {2013-03-06}, | |
| journal = {Topics in Catalysis}, | |
| author = {Kang, Sung Bong and Han, Seok Jun and Nam, Sung Bang and Nam, In-Sik and Cho, Byong K. and Kim, Chang Hwan and Oh, Se H.}, | |
| keywords = {Aging atmosphere, Catalysis, Characterization and Evaluation of Materials, Industrial Chemistry/Chemical Engineering, Pd and Rh TWC, Pharmacy, Physical chemistry, Sintering}, | |
| pages = {1--8} | |
| } | |
| @article{zhang_co_2001, | |
| title = {{CO} {Oxidation} on {Pd}(100) and {Pd}(111): {A} {Comparative} {Study} of {Reaction} {Pathways} and {Reactivity} at {Low} and {Medium} {Coverages}}, | |
| volume = {123}, | |
| shorttitle = {{CO} {Oxidation} on {Pd}(100) and {Pd}(111)}, | |
| url = {http://dx.doi.org/10.1021/ja002432f}, | |
| doi = {10.1021/ja002432f}, | |
| abstract = {We have performed density functional theory calculations with the generalized gradient approximation to investigate CO oxidation on a close-packed transition metal surface, Pd(111), and a more open surface, Pd(100), aiming to shed light on surface structure effects on reaction pathways and reactivity, an important issue in catalysis. Reaction pathways on both surfaces at two different coverages have been studied. It is found that the reaction pathways on both surfaces possess crucial common features despite the fact that they have different surface symmetries. Having determined reaction barriers in these systems, we find that the reaction on Pd(111) is strongly coverage dependent. Surface coverages, however, have little effect on the reaction on Pd(100). Calculations also reveal that the low coverage reactions are structure sensitive while the medium coverage reactions are not. Detailed discussions on these results are given.}, | |
| number = {6}, | |
| urldate = {2009-08-17}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Zhang, C. J. and Hu, P.}, | |
| month = feb, | |
| year = {2001}, | |
| pages = {1166--1172}, | |
| annote = {PMID: 11456670} | |
| } | |
| @article{weaver_vacancy-mediated_2015, | |
| title = {Vacancy-{Mediated} {Processes} in the {Oxidation} of {CO} on {PdO} (101)}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/acs.accounts.5b00101}, | |
| urldate = {2015-11-15}, | |
| journal = {Accounts of chemical research}, | |
| author = {Weaver, Jason F. and Zhang, Feng and Pan, Li and Li, Tao and Asthagiri, Aravind}, | |
| year = {2015}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FWTUF763/login.html:text/html} | |
| } | |
| @article{neugebauer_adsorbate-substrate_1992, | |
| title = {Adsorbate-substrate and adsorbate-adsorbate interactions of {Na} and {K} adlayers on {Al}(111)}, | |
| volume = {46}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.46.16067}, | |
| doi = {10.1103/PhysRevB.46.16067}, | |
| abstract = {We present total-energy, force, and electronic-structure calculations for Na and K adsorbed in various geometries on an Al(111) surface. The calculations apply density-functional theory together with the local-density approximation and the ab initio pseudopotential formalism. Two adsorbate meshes, namely, (√3 × √3 )R30° and (2×2), are considered and for each of them the geometry of the adlayer relative to the substrate is varied over a wide range of possibilities. By total-energy minimization we determine stable and metastable geometries. For Na we find for both adsorbate meshes that the ordering of the calculated binding energies per adatom is such that the substitutional geometry, where each Na atom replaces a surface Al atom, is most favorable and the on-top position is most unfavorable. The (√3 × √3 )R30° structure has a lower energy than the (2×2) structure. This is shown to be a substrate effect and not an effect of the adsorbate-adsorbate interaction. In contrast to the results for Na, we find for the (√3 × √3 )R30° K adsorption that the calculated adsorption energies for the on-top, threefold hollow, and substitutional sites are equal within the accuracy of our calculation, which is ±0.03 eV. The similarity of the energies of the on-surface adsorption sites is explained as a consequence of the bigger size of K which implies that the adatom experiences a rather small substrate electron-density corrugation. Therefore for potassium the on-top and hollow sites are close in energy already for the unrelaxed Al(111) substrate. Because the relaxation energy of the on-top site is larger than that of the threefold hollow site both sites receive practically the same adsorption energy. The unexpected possibility of surface-substitutional sites is explained as a consequence of the ionic nature of the bonding which, at higher coverages, can develop strongest when the adatom can dive into the substrate as deep as possible. The interesting result of the studied systems is that the difference in bond strengths between the ‘‘normal’’ and substitutional geometries is sufficiently large to kick out a surface Al atom.}, | |
| number = {24}, | |
| urldate = {2015-02-01}, | |
| journal = {Physical Review B}, | |
| author = {Neugebauer, Jörg and Scheffler, Matthias}, | |
| month = dec, | |
| year = {1992}, | |
| pages = {16067--16080}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JF2744DU/PhysRevB.46.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VZ9PRTUS/Neugebauer and Scheffler - 1992 - Adsorbate-substrate and adsorbate-adsorbate intera.pdf:application/pdf} | |
| } | |
| @article{stuve_co_1984, | |
| title = {{CO} oxidation on {Pd}(100): {A} study of the coadsorption of oxygen and carbon monoxide}, | |
| volume = {146}, | |
| issn = {0039-6028}, | |
| shorttitle = {{CO} oxidation on {Pd}(100)}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602884902358}, | |
| doi = {16/0039-6028(84)90235-8}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}Oxygen adsorption, and coadsorption and reaction with CO were studied with temperature programmed reaction spectroscopy (TPRS), low energy electron diffraction (LEED), and high resolution electron energy loss spectroscopy (EELS). Oxygen adsorption at 300 K was studied for coverages up to 0.5, while coadsorption with CO was studied in the temperature range of 80 to 450 K, and O and CO coverages of 0 to 0.25 and 0 to 0.8, respectively. Oxygen adsorbed into p(2 × 2) islands for coverages in excess of 0.05 and yielded a fully developed p(2 × 2) structure for monolayer coverage at 300 K. The p(2 × 2)O pattern was gradually replaced by a c(2 × 2)O structure as the oxygen coverage was increased to 0.5. Oxygen desorption occurred in three temperature programmed desorption states at 840, 730, and 695 K. The highest temperature state was populated at all coverages, whereas the 730 and 695 K states appeared as the oxygen coverage exceeded 0.25 and 0.36, respectively. The 695 K state was unusually narrow suggesting attractive interactions in the oxygen adlayer for coverages of 0.36 to 0.5. For the surface precovered with 0.25 monolayer of oxygen, CO adsorption at 80 K caused a disordering of the p(2 × 2)O structure. At lower oxygen coverages CO initially adsorbed at sites apart from the oxygen domains, but also adsorbed within oxygen islands upon filling of the exterior sites. CO adsorption in the interior of the islands produced a directly interacting CO---Pd---O complex characterized by a CO stretching frequency of 2125 cm-1. Reaction-limited CO2 evolution occurred in three states; viz. reaction of CO with (1) isolated oxygen atoms or p(2 × 2)O islands at 420 K, (2) disordered oxygen islands at 360 K, and (3) by a low temperature reaction between 100 and 310 K due to the CO---Pd---O complexes. No evidence of molecularly adsorbed CO2 or carbonate (CO3) reaction intermediates was observed by EELS at 80 K.{\textless}/p{\textgreater}}, | |
| number = {1}, | |
| urldate = {2011-08-15}, | |
| journal = {Surface Science}, | |
| author = {Stuve, E.M. and Madix, R.J. and Brundle, C.R.}, | |
| month = oct, | |
| year = {1984}, | |
| pages = {155--178}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2J8NEN2I/Stuve et al. - 1984 - CO oxidation on Pd(100) A study of the coadsorpti.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GU3228NG/Stuve et al. - 1984 - CO oxidation on Pd(100) A study of the coadsorpti:} | |
| } | |
| @article{stauffer_simulation_1992, | |
| title = {Simulation of time exponent in 2D {Glauber} kinetic {Ising} model}, | |
| volume = {184}, | |
| issn = {0378-4371}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVG-46X9K4J-1T/2/5515916b21d3440ab7df8814d1392586}, | |
| doi = {10.1016/0378-4371(92)90167-O}, | |
| abstract = {Simulations of the magnetization relaxation of large square lattices at the Curie point give a dynamical exponent near 2.2, somewhat higher than expected.}, | |
| number = {1-2}, | |
| urldate = {2009-06-11}, | |
| journal = {Physica A: Statistical Mechanics and its Applications}, | |
| author = {Stauffer, Dietrich}, | |
| month = jun, | |
| year = {1992}, | |
| pages = {201--204}, | |
| file = {ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/D6J4F3PA/science.html:text/html} | |
| } | |
| @article{hammer_improved_1999, | |
| title = {Improved adsorption energetics within density-functional theory using revised {Perdew}-{Burke}-{Ernzerhof} functionals}, | |
| volume = {59}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.59.7413}, | |
| doi = {10.1103/PhysRevB.59.7413}, | |
| abstract = {A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Zhang and Yang [Phys. Rev. Lett. 80, 890 (1998)] have shown that a slight revision of the PBE functional systematically improves the atomization energies for a large database of small molecules. In the present work, we show that the Zhang and Yang functional (revPBE) also improves the chemisorption energetics of atoms and molecules on transition-metal surfaces. Our test systems comprise atomic and molecular adsorption of oxygen, CO, and NO on Ni(100), Ni(111), Rh(100), Pd(100), and Pd(111) surfaces. As the revPBE functional may locally violate the Lieb-Oxford criterion, we further develop an alternative revision of the PBE functional, RPBE, which gives the same improvement of the chemisorption energies as the revPBE functional at the same time as it fulfills the Lieb-Oxford criterion locally.}, | |
| number = {11}, | |
| urldate = {2011-05-30}, | |
| journal = {Physical Review B}, | |
| author = {Hammer, B. and Hansen, L. B. and Nørskov, J. K.}, | |
| month = mar, | |
| year = {1999}, | |
| pages = {7413}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KZD4WW4A/Hammer et al. - 1999 - Improved adsorption energetics within density-func.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/B9WDHC5H/p7413_1.html:text/html} | |
| } | |
| @article{slepoy_constant-time_2008, | |
| title = {A constant-time kinetic {Monte} {Carlo} algorithm for simulation of large biochemical reaction networks}, | |
| volume = {128}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v128/i20/p205101/s1&Agg=doi}, | |
| doi = {10.1063/1.2919546}, | |
| number = {20}, | |
| urldate = {2010-04-16}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Slepoy, Alexander and Thompson, Aidan P. and Plimpton, Steven J.}, | |
| year = {2008}, | |
| pages = {205101} | |
| } | |
| @article{mees_first-principles_2014, | |
| title = {First-principles material modeling of solid-state electrolytes with the spinel structure}, | |
| issn = {1463-9084}, | |
| url = {http://pubs.rsc.org.eaccess.ub.tum.de/en/content/articlelanding/2014/cp/c3cp54610a}, | |
| doi = {10.1039/C3CP54610A}, | |
| abstract = {Ionic diffusion through the novel (AlxMg1−2xLix)Al2O4 spinel electrolyte is investigated using first-principles calculations, combined with the Kinetic Monte Carlo algorithm. We observe that the ionic diffusion increases with the lithium content x. Furthermore, the structural parameters, formation enthalpies and el}, | |
| language = {en}, | |
| urldate = {2014-02-16}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Mees, Maarten J. and Pourtois, Geoffrey and Rosciano, Fabio and Put, Brecht and Vereecken, Philippe M. and Stesmans, André}, | |
| month = feb, | |
| year = {2014} | |
| } | |
| @article{salciccioli_review_2011, | |
| title = {A review of multiscale modeling of metal-catalyzed reactions: {Mechanism} development for complexity and emergent behavior}, | |
| volume = {66}, | |
| issn = {0009-2509}, | |
| shorttitle = {A review of multiscale modeling of metal-catalyzed reactions}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S000925091100368X}, | |
| doi = {10.1016/j.ces.2011.05.050}, | |
| abstract = {We review and provide a perspective on multiscale modeling of catalytic reactions with emphasis on mechanism development and application to complex and emergent systems. We start with an overview of length and time scales, objectives, and challenges in first-principles modeling of reactive systems. Subsequently, we review various methods that ensure thermodynamic consistency of mean-field microkinetic models. Next, we describe estimation of reaction rate constants via quantum mechanical and statistical–mechanical methods as well as semi-empirical methods. Among the latter, we discuss the bond-order conservation method for thermochemistry and activation energy estimation. In addition, we review the newly developed group-additivity method on adsorbate/metal systems and linear free energy or Brønsted–Evans–Polanyi (BEP) relations, and their parameterization using DFT calculations to generate databases of activation energies and reaction free energies. Linear scaling relations, which can enable transfer of reaction energetics among metals, are discussed. Computation-driven catalyst design is reviewed and a new platform for discovery of materials with emergent behavior is introduced. The effect of parameter uncertainty on catalyst design is discussed; it is shown that adsorbate–adsorbate interactions can profoundly impact materials design. Spatiotemporal averaging of microscopic events via the kinetic Monte Carlo method for realistic reaction mechanisms is discussed as an alternative to mean-field modeling. A hierarchical multiscale modeling strategy is proposed as a means of addressing (some of) the complexity of catalytic reactions. Structure-based microkinetic modeling is next reviewed to account for nanoparticle size and shape effects and structure sensitivity of catalytic reactions. It is hypothesized that catalysts with multiple sites of comparable activity can exhibit structure sensitivity that depends strongly on operating conditions. It is shown that two descriptor models are necessary to describe the thermochemistry of adsorbates on nanoparticles. Multiscale and accelerated methods for computing free energies in solution, while accounting explicitly for solvent effects in catalytic reactions, are briefly touched upon with the acid catalyzed dehydration of fructose in water as an example. The above methods are illustrated with several reactions, such as the CO oxidation on Au; the hydrogenation of ethylene and hydrogenolysis of ethane on Pt; the glycerol decomposition to syngas on Pt-based materials; the NH3 decomposition on single metals and bimetallics; and the dehydration of fructose in water. Finally, we provide a summary and outlook.}, | |
| number = {19}, | |
| urldate = {2012-01-04}, | |
| journal = {Chemical Engineering Science}, | |
| author = {Salciccioli, M. and Stamatakis, M. and Caratzoulas, S. and Vlachos, D.G.}, | |
| month = oct, | |
| year = {2011}, | |
| keywords = {Catalyst design, Chemical reactors, kinetics, Microkinetic modeling, Multiscale modeling}, | |
| pages = {4319--4355}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TC8BGHE9/Salciccioli et al. - 2011 - A review of multiscale modeling of metal-catalyzed.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FA35AGRN/Salciccioli et al. - 2011 - A review of multiscale modeling of metal-catalyzed:} | |
| } | |
| @article{schulze_kinetic_2002, | |
| title = {Kinetic {Monte} {Carlo} simulations with minimal searching}, | |
| volume = {65}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevE.65.036704}, | |
| doi = {10.1103/PhysRevE.65.036704}, | |
| abstract = {Kinetic Monte Carlo (KMC) simulations are used to simulate epitaxial crystal growth. Presently, the fastest reported methods use binary trees to search through a list of rates in O(log2M) time, where M is the number of rates. These methods are applicable to an arbitrary set of rates, but typical KMC bond-counting schemes involve only a finite set of distinct rates. This allows one to construct a faster list-based algorithm with a computation time that is essentially independent of M. It is found that this algorithm typically reduces computation time by between 30\% and 50\% for typical simulations, with this factor increasing for larger simulations.}, | |
| number = {3}, | |
| urldate = {2013-10-04}, | |
| journal = {Physical Review E}, | |
| author = {Schulze, T. P.}, | |
| month = feb, | |
| year = {2002}, | |
| pages = {036704} | |
| } | |
| @article{zhdanov_simulation_1998, | |
| title = {Simulation of oxygen desorption from {Pt}(111)}, | |
| volume = {415}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602898006013}, | |
| doi = {10.1016/S0039-6028(98)00601-3}, | |
| abstract = {Using the Monte Carlo technique, we simulate the kinetics of temperature-programmed associative desorption (TPD) of oxygen atoms from Pt(111) at coverages below a quarter of the monolayer. Oxygen atoms are assumed to be adsorbed on a triangular lattice of fcc sites. Nearest-neighbour (nn) O–O lateral interactions, ϵ1, are considered to be strongly repulsive so that there are no occupied nn sites. The second- and third-nn interactions, ϵ2≥0 and ϵ3⩽0 (positive values correspond to repulsion), are chosen to reproduce the p(2×2) ordering of oxygen atoms. Comparison between the simulations and experimental TPD spectra for the O/Pt(111) system is supporting repulsive O–O interactions. More specifically, the TPD spectra are hard to reconcile with the assumption that the O–O lateral interactions are partly attractive and that this attraction is sufficiently strong to stabilize the p(2×2) islands at low coverages and relatively high temperatures (∼400 K). The consequence of this finding for interpretation of available experimental data on oxygen diffusion on Pt(111) is discussed in detail.}, | |
| number = {3}, | |
| urldate = {2015-02-04}, | |
| journal = {Surface Science}, | |
| author = {Zhdanov, V. P. and Kasemo, B.}, | |
| month = oct, | |
| year = {1998}, | |
| keywords = {Computer simulations, Islands, Lateral interactions, Low index single crystal surfaces, Surface diffusion, Thermal desorption}, | |
| pages = {403--410} | |
| } | |
| @article{eichler_co_2002, | |
| title = {{CO} oxidation on transition metal surfaces: reaction rates from first principles}, | |
| volume = {498}, | |
| issn = {0039-6028}, | |
| shorttitle = {{CO} oxidation on transition metal surfaces}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602801018052}, | |
| doi = {10.1016/S0039-6028(01)01805-2}, | |
| number = {3}, | |
| urldate = {2011-08-08}, | |
| journal = {Surface Science}, | |
| author = {Eichler, Andreas}, | |
| month = feb, | |
| year = {2002}, | |
| keywords = {Density functional calculations, Low index single crystal surfaces, Oxygen, Rhodium, Surface chemical reaction}, | |
| pages = {314--320}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4XHQVASW/Eichler - 2002 - CO oxidation on transition metal surfaces reactio.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3DWZA672/Eichler - 2002 - CO oxidation on transition metal surfaces reactio:} | |
| } | |
| @article{nilsson_chemical_2004, | |
| title = {Chemical bonding on surfaces probed by {X}-ray emission spectroscopy and density functional theory}, | |
| volume = {55}, | |
| issn = {0167-5729}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0167572904000573}, | |
| doi = {10.1016/j.surfrep.2004.06.002}, | |
| abstract = {X-ray emission spectroscopy applied to surface adsorbates is an experimental technique that provides an atom-specific projection of the electronic structure. In combination with theoretical density functional spectrum simulations, it becomes an extremely powerful tool to analyze in detail the surface chemical bond. The present review discusses both the experimental and computational techniques related to the spectroscopy and summarizes all applications to surface adsorbates published up to May 2004. The surface chemical bond is discussed in depth for a number of example systems taken from the five categories of bonding types: (i) atomic radical, (ii) diatomics with unsaturated π systems (Blyholder model), (iii) unsaturated hydrocarbons (Dewar–Chatt–Duncanson model), (iv) lone pair interactions, and (v) saturated hydrocarbons (physisorption).}, | |
| number = {2–5}, | |
| urldate = {2014-12-11}, | |
| journal = {Surface Science Reports}, | |
| author = {Nilsson, Anders and Pettersson, Lars Gunnar Moody}, | |
| month = oct, | |
| year = {2004}, | |
| keywords = {Acetate, Benzene, Blyholder nodel, Chemical bonding, Chemisorption, CO, Density functional theory, Ethylene, Formate, Glycine, N2, NH3, Octane, Water, X-ray emission spectroscopy}, | |
| pages = {49--167} | |
| } | |
| @article{peters_growing_2004, | |
| title = {A growing string method for determining transition states: {Comparison} to the nudged elastic band and string methods}, | |
| volume = {120}, | |
| issn = {00219606}, | |
| shorttitle = {A growing string method for determining transition states}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v120/i17/p7877_s1}, | |
| doi = {doi:10.1063/1.1691018}, | |
| abstract = {Interpolation methods such as the nudged elastic band and string methods are widely used for calculating minimum energy pathways and transition states for chemical reactions. Both methods require an initial guess for the reaction pathway. A poorly chosen initial guess can cause slow convergence, convergence to an incorrect pathway, or even failed electronic structure force calculations along the guessed pathway. This paper presents a growing string method that can find minimum energy pathways and transition states without the requirement of an initial guess for the pathway. The growing string begins as two string fragments, one associated with the reactants and the other with the products. Each string fragment is grown separately until the fragments converge. Once the two fragments join, the full string moves toward the minimum energy pathway according to the algorithm for the string method. This paper compares the growing string method to the string method and to the nudged elastic band method using the alanine dipeptide rearrangement as an example. In this example, for which the linearly interpolated guess is far from the minimum energy pathway, the growing string method finds the saddle point with significantly fewer electronic structure force calculations than the string method or the nudged elastic band method. © 2004 American Institute of Physics.}, | |
| number = {17}, | |
| urldate = {2013-08-29}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Peters, Baron and Heyden, Andreas and Bell, Alexis T. and Chakraborty, Arup}, | |
| month = may, | |
| year = {2004}, | |
| pages = {7877--7886} | |
| } | |
| @article{uvdal_structure_1988, | |
| title = {On the structure of dense {CO} overlayers}, | |
| volume = {202}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602888900672}, | |
| doi = {16/0039-6028(88)90067-2}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}A series of dense CO structures formed on the Ni(100), Cu(100) and Pd(100) surfaces have been investigated using high resolution electron energy loss spectroscopy (EELS). The structures were monitored by low energy electron diffraction (LEED). The simple half-monolayer structures i.e. the c(2×2) CO on Ni and Cu and the CO on Pd are fully compatible with on-top site (Ni, Cu) and bridge site (Pd) adsorption, respectively. The denser structures form in a somewhat different manner on the three surfaces, with the common factor that the CO molecules bend in order to accommodate the increasing CO-CO repulsion while still retaining simple coordinations with respect to the substrate surface atoms.{\textless}/p{\textgreater}}, | |
| number = {1-2}, | |
| urldate = {2011-08-15}, | |
| journal = {Surface Science}, | |
| author = {Uvdal, P. and Karlsson, P.-A. and Nyberg, C. and Andersson, S. and Richardson, N.V.}, | |
| month = aug, | |
| year = {1988}, | |
| pages = {167--182}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Z7IU5DWX/Uvdal et al. - 1988 - On the structure of dense CO overlayers.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/H8QX3WA6/Uvdal et al. - 1988 - On the structure of dense CO overlayers:} | |
| } | |
| @article{wilke_mechanism_1996, | |
| title = {Mechanism of {Poisoning} the {Catalytic} {Activity} of {Pd}(100) by a {Sulfur} {Adlayer}}, | |
| volume = {76}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.76.3380}, | |
| doi = {10.1103/PhysRevLett.76.3380}, | |
| abstract = {The modification of the potential-energy surface (PES) of H2 dissociation over Pd(100) as induced by the presence of a (2 × 2) S adlayer is investigated by density-functional theory and the linear augmented plane wave method. It is shown that the poisoning effect of S originates from the formation of energy barriers hindering the dissociation of H2. The barriers are in the entrance channel of the PES and their magnitude strongly depends on the lateral distance of the H2 molecule from the S adatoms.}, | |
| number = {18}, | |
| urldate = {2015-01-23}, | |
| journal = {Physical Review Letters}, | |
| author = {Wilke, S. and Scheffler, M.}, | |
| month = apr, | |
| year = {1996}, | |
| pages = {3380--3383}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RJJJ4RIF/PhysRevLett.76.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/X2J7EVTE/Wilke and Scheffler - 1996 - Mechanism of Poisoning the Catalytic Activity of P.pdf:application/pdf} | |
| } | |
| @article{brundle_summary_1984, | |
| title = {Summary {Abstract}: {How} many metal atoms are involved in dissociative chemisorption?}, | |
| volume = {2}, | |
| shorttitle = {Summary {Abstract}}, | |
| url = {http://adsabs.harvard.edu/abs/1984JVST....2.1038B}, | |
| abstract = {Not Available}, | |
| urldate = {2012-08-02}, | |
| journal = {Journal of Vacuum Science Technology}, | |
| author = {Brundle, C. R. and Behm, J. and Barker, J. A.}, | |
| month = apr, | |
| year = {1984}, | |
| pages = {1038--1039} | |
| } | |
| @article{walle_surface_2012, | |
| title = {Surface composition of clean and oxidized {Pd}75Ag25(100) from photoelectron spectroscopy and density functional theory calculations}, | |
| volume = {606}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602812002270}, | |
| doi = {10.1016/j.susc.2012.07.006}, | |
| abstract = {High resolution photoelectron spectroscopy and density functional theory calculations have been used to study the composition of clean and oxidized Pd75Ag25(100). The results for the clean surface confirm earlier reports of surface segregation by Wouda et al. (1998), where the top most layers are rich in Ag. The Pd 3d core level component from the surface region is observed at higher binding energies than the contribution from the bulk which is found to be a signature of Pd embedded in Ag. Low energy electron diffraction and scanning tunneling microscopy measurements reveal that oxidation of the Pd75Ag25(100) surface results in a 5 × 5 R 27 ° -O structure similar to the one reported for Pd(100). The calculations suggest that the stable structure is a PdO(101) monolayer supported on a (100) surface rich in Ag at the interface to the stoichiometric alloy. The calculated core level shifts for the oxidized surface are in good agreement with the experimental observations.}, | |
| number = {23–24}, | |
| urldate = {2013-11-05}, | |
| journal = {Surface Science}, | |
| author = {Walle, L.E. and Grönbeck, H. and Fernandes, V.R. and Blomberg, S. and Farstad, M.H. and Schulte, K. and Gustafson, J. and Andersen, J.N. and Lundgren, E. and Borg, A.}, | |
| month = dec, | |
| year = {2012}, | |
| keywords = {Core level shifts, Density functional theory, Pd75Ag25(100), PdAg alloy, Photoelectron spectroscopy, Surface oxide}, | |
| pages = {1777--1782} | |
| } | |
| @article{voter_extending_2002, | |
| title = {Extending the time scale in atomistic simulation of materials}, | |
| volume = {32}, | |
| issn = {1531-7331}, | |
| url = {http://cat.inist.fr/?aModele=afficheN&cpsidt=13860930}, | |
| language = {eng}, | |
| urldate = {2013-12-23}, | |
| journal = {Annual review of materials research}, | |
| author = {Voter, Arthur F. and Montalenti, Francesco and Germann, Timothy C.}, | |
| year = {2002}, | |
| keywords = {Atomic structure, Diffusion, Diffusion(transport), Echelle temps, Effet dimensionnel, Escala tiempo, Etude théorique, Loi échelle, Méthode dynamique moléculaire, Méthode Monte Carlo, Méthode réplique, Método réplica, molecular dynamics method, Monte Carlo methods, Replica method, Scaling laws, Size effect, Structure atomique, Theoretical study, Time scale}, | |
| pages = {321--346} | |
| } | |
| @misc{schippers_engineers_????, | |
| title = {Engineers {Build} {Ugly} {Products}}, | |
| url = {http://social.techcrunch.com/2015/10/25/engineers-build-ugly-products/}, | |
| abstract = {Why do engineers build ugly products? What is it in the nature of engineering or the software development process that leads to user interfaces that are..}, | |
| urldate = {2015-10-25}, | |
| journal = {TechCrunch}, | |
| author = {Schippers, Ben} | |
| } | |
| @misc{_spparks_????, | |
| title = {{SPPARKS} homepage}, | |
| url = {http://www.sandia.gov/~sjplimp/kmc.html}, | |
| urldate = {2010-02-01} | |
| } | |
| @book{goldenfeld_lectures_1992, | |
| title = {Lectures {On} {Phase} {Transitions} {And} {The} {Renormalization} {Group}}, | |
| isbn = {0-201-55409-7}, | |
| publisher = {Westview Press}, | |
| author = {Goldenfeld, Nigel}, | |
| month = jul, | |
| year = {1992} | |
| } | |
| @article{rogal_co_2007, | |
| title = {{CO} oxidation at {Pd}(100): {A} first-principles constrained thermodynamics study}, | |
| volume = {75}, | |
| issn = {1098-0121}, | |
| shorttitle = {{CO} oxidation at {Pd}(100)}, | |
| url = {http://prb.aps.org/abstract/PRB/v75/i20/e205433}, | |
| doi = {10.1103/PhysRevB.75.205433}, | |
| number = {20}, | |
| urldate = {2010-04-19}, | |
| journal = {Physical Review B}, | |
| author = {Rogal, Jutta and Reuter, Karsten and Scheffler, Matthias}, | |
| month = may, | |
| year = {2007}, | |
| keywords = {barriers, pdo, rogal}, | |
| annote = {The PRB where, the other two reaction barriers are included that are not in the thesis yet.} | |
| } | |
| @article{neupert_how_2013, | |
| title = {How to {Measure} the {Quantum} {Geometry} of {Bloch} {Bands}}, | |
| volume = {87}, | |
| issn = {1098-0121, 1550-235X}, | |
| url = {http://arxiv.org/abs/1303.4643}, | |
| doi = {10.1103/PhysRevB.87.245103}, | |
| abstract = {Single-particle states in electronic Bloch bands form a Riemannian manifold whose geometric properties are described by two gauge invariant tensors, one being symmetric the other being antisymmetric, that can be combined into the so-called Fubini-Study metric tensor of the projective Hilbert space. The latter directly controls the Hall conductivity. Here we show that the symmetric part of the Fubini-Study metric tensor also has measurable consequences by demonstrating that it enters the current noise spectrum. In particular, we show that a non-vanishing equilibrium current noise spectrum at zero temperature is unavoidable whenever Wannier states have non-zero minimum spread, the latter being quantifiable by the symmetric part of the Fubini-Study metric tensor. We illustrate our results by three examples: (1) atomic layers of hexagonal boron nitride, (2) graphene, and (3) the surface states of three-dimensional topological insulators when gaped by magnetic dopants.}, | |
| number = {24}, | |
| urldate = {2015-02-02}, | |
| journal = {Physical Review B}, | |
| author = {Neupert, Titus and Chamon, Claudio and Mudry, Christopher}, | |
| month = jun, | |
| year = {2013}, | |
| note = {arXiv: 1303.4643}, | |
| keywords = {Condensed Matter - Strongly Correlated Electrons}, | |
| annote = {Comment: 4+ pages, 1 figure}, | |
| file = {arXiv\:1303.4643 PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2JXQZFMF/Neupert et al. - 2013 - How to Measure the Quantum Geometry of Bloch Bands.pdf:application/pdf;arXiv.org Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7JFVH34A/1303.html:text/html} | |
| } | |
| @article{segers_algorithms_1999, | |
| title = {Algorithms for the simulation of surface processes}, | |
| url = {http://adsabs.harvard.edu/abs/1999PhDT.......110S}, | |
| language = {en}, | |
| urldate = {2013-02-22}, | |
| journal = {Thesis (PhD). TECHNISCHE UNIVERSITEIT EINDHOVEN (THE NETHERLANDS), Source DAI-C 61/01, p. 264, Spring 2000, 220 pages.}, | |
| author = {Segers, John Peter Leon}, | |
| month = sep, | |
| year = {1999} | |
| } | |
| @article{zorn_co_2011, | |
| title = {{CO} {Oxidation} on {Technological} {Pd}−{Al}2O3 {Catalysts}: {Oxidation} {State} and {Activity}†}, | |
| volume = {115}, | |
| shorttitle = {{CO} {Oxidation} on {Technological} {Pd}−{Al}2O3 {Catalysts}}, | |
| url = {http://dx.doi.org/10.1021/jp106235x}, | |
| doi = {10.1021/jp106235x}, | |
| abstract = {The specific CO oxidation activity of palladium versus palladium oxide is still controversially discussed. In this study, 5 wt. \% Pd-γ-Al2O3 catalysts were utilized to investigate the effect of the palladium oxidation state on the CO oxidation activity. Comprehensive in situ and ex situ characterization of different alumina supported PdOx (x = 0−1) phases (by HR-TEM, XRD, and FTIR spectroscopy), combined with kinetic measurements and DFT calculations of CO adsorption, allowed us to assess the catalytic activity of the different PdOx (x = 0−1) species: Supported Pd0 and substoichiometric PdOx{\textless}1 exhibited comparable high activities, due to a rapid reduction of PdOx{\textless}1 to Pd upon CO exposure. PdO nanoparticles showed a lower catalytic activity resulting from their higher stability against reduction by CO. The limited extent of oxidation of Pd under typical reaction conditions together with the facile reduction of substoichiometric PdOx{\textless}1 suggest that the active phase present under the current reaction conditions is oxygen-covered metallic Pd.}, | |
| number = {4}, | |
| urldate = {2011-06-15}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Zorn, Katrin and Giorgio, Suzanne and Halwax, Erich and Henry, Claude R. and Grönbeck, Henrik and Rupprechter, Günther}, | |
| month = feb, | |
| year = {2011}, | |
| pages = {1103--1111}, | |
| file = {ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EMRHJFG3/jp106235x.html:text/html;CO Oxidation on Technological Pd−Al2O3 Catalysts\: Oxidation State and Activity† - The Journal of Physical Chemistry C (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/BPKIZSZ3/jp106235x.html:text/html} | |
| } | |
| @article{barras_british_2006, | |
| title = {British jurassic irregular echinoids}, | |
| number = {625}, | |
| journal = {Monograph of the Palaeontographical Society}, | |
| author = {Barras, Colin}, | |
| year = {2006}, | |
| note = {BCI:BCI200700218275}, | |
| pages = {1--162} | |
| } | |
| @article{belton_reaction_1995, | |
| title = {Reaction of {Coadsorbed} {Nitric} {Oxide} and {Nitrogen} {Atoms} on {Rh}(111)}, | |
| volume = {157}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951785713206}, | |
| doi = {10.1006/jcat.1995.1320}, | |
| abstract = {We have studied the reaction of nitrogen atoms (N) with nitric oxide molecules (NO) coadsorbed on a Rh(lll) catalyst in order to isolate the reaction of these two species as an elementary step (e.g., in the NO + CO reaction mechanism) and determine the products of that reaction. Electron beam dissociation of adsorbed NO was used to cleanly prepare N atom coverages between 0.05 and 0.5 monolayers. By using isotopically labeled NO and N reactants, we determined that NO and N react, under our conditions, to form only N2O. In contrast to previous reports, we see no evidence that suggests that NO and N can react to form N2 as a product. In complementary experiments, we have completed computer modeling of an NO temperature-programmed desorption experiment. These simulations show that NO dissociation rates in the high NO coverage limit are as much as 500 times slower than previously reported dissociation in the low coverage limit.}, | |
| number = {2}, | |
| urldate = {2015-02-06}, | |
| journal = {Journal of Catalysis}, | |
| author = {Belton, D. N. and Dimaggio, C. L. and Schmieg, S. J. and Ng, K. Y. S.}, | |
| month = dec, | |
| year = {1995}, | |
| pages = {559--568} | |
| } | |
| @article{olsen_comparison_2004, | |
| title = {Comparison of methods for finding saddle points without knowledge of the final states}, | |
| volume = {121}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v121/i20/p9776/s1&Agg=doi}, | |
| doi = {10.1063/1.1809574}, | |
| number = {20}, | |
| urldate = {2010-11-18}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Olsen, R. A. and Kroes, G. J. and Henkelman, G. and Arnaldsson, A. and Jónsson, H.}, | |
| year = {2004}, | |
| pages = {9776} | |
| } | |
| @article{holdren_federal_1999, | |
| title = {Federal energy research and development for the challenges of the 21st century}, | |
| url = {http://belfercenter.hks.harvard.edu/publication/2055/federal_energy_research_and_development_for_the_challenges_of_the_21st_century.html}, | |
| urldate = {2014-05-23}, | |
| journal = {Lewis M. Branscomb and James H. Keller}, | |
| author = {Holdren, John}, | |
| year = {1999} | |
| } | |
| @article{gross_ab_1997, | |
| title = {Ab {Initio} {Molecular} {Dynamics} {Study} of the {Desorption} of {D}2 from {Si}(100)}, | |
| volume = {79}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.79.701}, | |
| doi = {10.1103/PhysRevLett.79.701}, | |
| abstract = {Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D2 and silicon degrees of freedom during the desorption process. The calculations show that a considerable part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surface vibrationally hot and rotationally cold, in agreement with thermal desorption experiments. The mean kinetic energy, however, is larger than found in a laser-induced desorption experiment. We discuss possible reasons for this discrepancy.}, | |
| number = {4}, | |
| urldate = {2011-08-04}, | |
| journal = {Physical Review Letters}, | |
| author = {Gross, Axel and Bockstedte, Michel and Scheffler, Matthias}, | |
| month = jul, | |
| year = {1997}, | |
| pages = {701}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/43RRA5HF/p701_1.html:text/html} | |
| } | |
| @article{doll_monte-carlo/molecular_1983, | |
| title = {A monte-carlo/molecular dynamics study of the diffusional recombination kinetics of {C}(a) + {O}(a) --{\textgreater} {CO}(g) on {Pt}(111)}, | |
| volume = {134}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-46T37KX-KH/2/37d4628075307d619e9548de1b8b7fba}, | |
| doi = {10.1016/0039-6028(83)90073-0}, | |
| abstract = {The diffusion constants for C and O adsorbates on Pt(111) surfaces have been calculated with Monte-Carlo/Molecular Dynamics techniques. The diffusion constants are determined to be DC(T)=(3.4 × 10-3e)cm2s-1 for carbon and DO(T) = (1.5×10-3 e) cm2 s-1 for oxygen. Using a recently developed diffusion model for surface recombination kinetics an approximate upper bound to the recombination rate constant of C and O on Pt(111) to produce CO(g) is found to be (9.4×10-3 e) cm2 s-1.}, | |
| number = {3}, | |
| urldate = {2009-05-23}, | |
| journal = {Surface Science}, | |
| author = {Doll, Jimmie D. and Freeman, David L.}, | |
| month = dec, | |
| year = {1983}, | |
| pages = {769--776}, | |
| file = {ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TUD9MHFT/science.html:text/html} | |
| } | |
| @article{liu_coarse-grained_2013, | |
| title = {Coarse-grained {Monte} {Carlo} simulations of non-equilibrium systems}, | |
| volume = {138}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/138/24/10.1063/1.4811656}, | |
| doi = {10.1063/1.4811656}, | |
| abstract = {We extend the scope of a recent method for generating coarse-grained lattice Metropolis Monte Carlo simulations[X. Liu, W. D. Seider, and T. Sinno, Phys. Rev. E86, 026708 (Year: 2012)10.1103/PhysRevE.86.026708;X. Liu, W. D. Seider, and T. Sinno, J. Chem. Phys.138, 114104 (Year: 2013)10.1063/1.4794686] from continuous interaction potentials to non-equilibrium situations. The original method has been shown to satisfy detailed balance at the coarse scale and to provide a good representation of various equilibrium properties in both atomic and molecular systems. However, we show here that the original method is inconsistent with non-equilibrium trajectories generated by full-resolution Monte Carlo simulations, which, under certain conditions, have been shown to correspond to Langevin dynamics. The modified coarse-grained method is generated by simultaneously biasing the forward and backward transition probability for every possible move, thereby preserving the detailed balance of the original method. The resulting coarse-grained Monte Carlo simulations are shown to provide trajectories that are consistent with overdamped Langevin (Smoluchowski) dynamics using a sequence of simple non-equilibrium examples. We first consider the purely diffusional spreading of a Gaussian pulse of ideal-gas particles and then include an external potential to study the influence of drift. Finally, we validate the method using a more general situation in which the particles interact via a Lennard-Jones interparticle potential.}, | |
| number = {24}, | |
| urldate = {2014-11-08}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Liu, Xiao and Crocker, John C. and Sinno, Talid}, | |
| month = jun, | |
| year = {2013}, | |
| keywords = {Brownian dynamics, Diffusion, free energy, Monte Carlo methods, Photon density}, | |
| pages = {244111}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/K8W4AD6G/Liu et al. - 2013 - Coarse-grained Monte Carlo simulations of non-equi.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VVNBJQ8U/1.html:text/html} | |
| } | |
| @article{vladimir_p._monte_2002, | |
| title = {Monte {Carlo} simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions}, | |
| volume = {45}, | |
| issn = {0167-5729}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0167572901000231}, | |
| doi = {10.1016/S0167-5729(01)00023-1}, | |
| abstract = {Experimental studies employing surface science methods indicate that kinetic oscillations, chaos, and pattern formation in heterogeneous catalytic reactions often result from the interplay of rapid chemical reaction steps and relatively slow complementary processes such as oxide formation or adsorbate-induced surface restructuring. In general, the latter processes should be analysed in terms of theory of phase transitions. Therefore, the conventional mean-field reaction–diffusion equations widely used to describe oscillations in homogeneous reactions are strictly speaking not applicable. Under such circumstances, application of the Monte Carlo method becomes almost inevitable. In this review, we discuss the advantages and limitations of employing this technique and show what can be achieved in this way. Attention is focused on Monte Carlo simulations of CO oxidation on (1\&\#xa0;0\&\#xa0;0) and (1\&\#xa0;1\&\#xa0;0) single-crystal Pt and polycrystal Pt, Pd and Ir surfaces and of NO reduction by CO and H2 on Pt(1\&\#xa0;0\&\#xa0;0). CO oxidation on supported nanometre-sized catalyst particles and NO reduction on composite catalysts are also discussed. The results show that with current computer facilities the MC technique has become an effective tool for analysing temporal oscillations and pattern formation on the nanometre scale in catalytic reactions occurring on both single crystals and supported particles.}, | |
| number = {7-8}, | |
| urldate = {2011-12-14}, | |
| journal = {Surface Science Reports}, | |
| author = {Vladimir P., Zhdanov}, | |
| month = may, | |
| year = {2002}, | |
| keywords = {Carbon deposition, Iridium, Low index single-crystal surfaces, Mean-field equations, Monte Carlo technique, Nanometre-sized supported crystallites, NO reduction by CO and H2, Oxide formation, Surface restructuring}, | |
| pages = {231--326}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/BIK6KPS8/Vladimir P. - 2002 - Monte Carlo simulations of oscillations, chaos and.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7MUTMS5V/Vladimir P. - 2002 - Monte Carlo simulations of oscillations, chaos and:} | |
| } | |
| @techreport{rogal_ab_2006, | |
| title = {Ab {Initio} {Atomistic} {Thermodynamics} for {Surfaces}: {A} {Primer}}, | |
| shorttitle = {Ab {Initio} {Atomistic} {Thermodynamics} for {Surfaces}}, | |
| url = {http://stinet.dtic.mil/oai/oai?&verb=getRecord&metadataPrefix=html&identifier=ADA476575}, | |
| abstract = {Rational design and advancement in materials science will ultimately rely on an atomic-scale understanding of the targeted functionality. Corresponding modeling must then address the behavior of electrons and the resulting interactions that govern the elementary processes among the atoms and molecules. Modern electronic structure theory methods like density-functional theory (DFT) have matured, allowing a description that is often already accurate enough to allow for a modeling with predictive character. These techniques are referred to as first-principles (or in latin: ab initio) to indicate that they do not rely on empirical or fitted parameters, which then makes them applicable for a wide range of realistic conditions. A predictive modeling of materials properties requires a consistent treatment in the wide hierarchy of scales from the electronic level to macroscopic lengths and times. The central idea of ab initio atomistic thermodynamics is to employ the information on the potential energy surface provided by modern electronic structure theories, in order to calculate appropriate thermodynamic potential functions. With the latter, macroscopic system properties at finite temperatures can immediately be discussed. At surfaces, such a thermodynamic description can be particularly useful, since it provides the possibility to suitably divide the total system into smaller subsystems that are mutually (or partly) in equilibrium with each other. This way, infinite, but homogeneous parts of the system like bulk or surrounding gas phase can be efficiently represented by corresponding reservoirs, which e.g. allows to address surfaces in contact with realistic environments. In this tutorial text we have focused on a very simple realization of this general scheme, namely the direct screening approach, to determine the equilibrium geometry and composition of a solid surface in contact with a given environment at finite temperature and pressure.}, | |
| urldate = {2010-04-09}, | |
| author = {Rogal, Jutta and Reuter, Karsten}, | |
| month = feb, | |
| year = {2006}, | |
| keywords = {*ATOMIC STRUCTURE, *MODEL THEORY, *SURFACE CHEMISTRY, ATOMIC AND MOLECULAR PHYSICS AND SPECTROSCOPY, Density functional theory, DIRECT SCREENING APPROACH, FIRST PRINCIPLES CALCULATIONS, FOREIGN REPORTS, free energy, GERMANY, kinetics, LECTURES, NATO FURNISHED, Physical chemistry, QUANTUM THEORY, QUANTUM THEORY AND RELATIVITY, SAMPLING, SURFACE FREE ENERGY, THERMODYNAMICS} | |
| } | |
| @article{kitchin_alloy_2008, | |
| title = {Alloy surface segregation in reactive environments: {First}-principles atomistic thermodynamics study of {Ag}3Pd(111) in oxygen atmospheres}, | |
| volume = {77}, | |
| issn = {1098-0121}, | |
| shorttitle = {Alloy surface segregation in reactive environments}, | |
| doi = {10.1103/PhysRevB.77.075437}, | |
| abstract = {We present a first-principles atomistic thermodynamics framework to describe the structure, composition, and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to a Ag3Pd(111) surface in an oxygen atmosphere, and we analyze trends in segregation, adsorption, and surface free energies. We observe a wide range of oxygen adsorption energies on the various alloy surface configurations, including binding that is stronger than on a Pd(111) surface and weaker than that on a Ag(111) surface. This and the consideration of even small amounts of nonstoichiometries in the ordered bulk alloy are found to be crucial to accurately model the Pd surface segregation occurring in increasingly O-rich gas phases.}, | |
| language = {English}, | |
| number = {7}, | |
| journal = {Physical Review B}, | |
| author = {Kitchin, John R. and Reuter, Karsten and Scheffler, Matthias}, | |
| month = feb, | |
| year = {2008}, | |
| note = {WOS:000253764200156}, | |
| keywords = {Adsorption, approximation, energies, pseudopotentials, reconstructions, systems, transition-metal alloys}, | |
| pages = {075437} | |
| } | |
| @article{frederiksen_inelastic_2007, | |
| title = {Inelastic transport theory from first principles: {Methodology} and application to nanoscale devices}, | |
| volume = {75}, | |
| shorttitle = {Inelastic transport theory from first principles}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.75.205413}, | |
| doi = {10.1103/PhysRevB.75.205413}, | |
| abstract = {We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts under nonequilibrium conditions. The method extends the density-functional codes SIESTA and TRANSIESTA that use atomic basis sets. The inelastic conductance characteristics are calculated using the nonequilibrium Green’s function formalism, and the electron-phonon interaction is addressed with perturbation theory up to the level of the self-consistent Born approximation. While these calculations often are computationally demanding, we show how they can be approximated by a simple and efficient lowest order expansion. Our method also addresses effects of energy dissipation and local heating of the junction via detailed calculations of the power flow. We demonstrate the developed procedures by considering inelastic transport through atomic gold wires of various lengths, thereby extending the results presented in Frederiksen et al. Phys. Rev. Lett. 93 256601 (2004)]. To illustrate that the method applies more generally to molecular devices, we also calculate the inelastic current through different hydrocarbon molecules between gold electrodes. Both for the wires and the molecules our theory is in quantitative agreement with experiments, and characterizes the system-specific mode selectivity and local heating.}, | |
| number = {20}, | |
| urldate = {2012-05-09}, | |
| journal = {Physical Review B}, | |
| author = {Frederiksen, Thomas and Paulsson, Magnus and Brandbyge, Mads and Jauho, Antti-Pekka}, | |
| month = may, | |
| year = {2007}, | |
| pages = {205413}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KAZQEJ9U/e205413.html:text/html} | |
| } | |
| @article{barnard_prediction_2005, | |
| title = {Prediction of {TiO}2 {Nanoparticle} {Phase} and {Shape} {Transitions} {Controlled} by {Surface} {Chemistry}}, | |
| volume = {5}, | |
| issn = {1530-6984}, | |
| url = {http://dx.doi.org/10.1021/nl050355m}, | |
| doi = {10.1021/nl050355m}, | |
| abstract = {The effects of surface chemistry on the morphology and phase stability of titanium dioxide nanoparticles have been investigated using a thermodynamic model based on surface free energies and surface tensions obtained from first principles calculations. It has been found that surfaces representing acidic and alkaline conditions have a significant influence on both the shape of the nanocrystals and the anatase-to-rutile transition size. The latter introduces the possibility of inducing phase transitions by changing the surface chemistry.}, | |
| number = {7}, | |
| urldate = {2015-03-03}, | |
| journal = {Nano Letters}, | |
| author = {Barnard, A. S. and Curtiss, L. A.}, | |
| month = jul, | |
| year = {2005}, | |
| pages = {1261--1266}, | |
| file = {ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HGKIARDA/nl050355m.html:text/html} | |
| } | |
| @article{drautz_obtaining_2006, | |
| title = {Obtaining cluster expansion coefficients in {\textbackslash}textit\{ab initio\} thermodynamics of multicomponent lattice-gas systems}, | |
| volume = {73}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.73.224207}, | |
| doi = {10.1103/PhysRevB.73.224207}, | |
| abstract = {We present a physically transparent and computationally efficient method for obtaining cluster expansion coefficients in ab initio thermodynamics of multicomponent lattice-gas systems without any preconceived assumptions on the compactness of the cluster set or on the decay behavior of the interactions. The lowest possible cross-validation score for given input data is approximated by minimizing the fluctuations of the expansion coefficients, thus ensuring the transferability of the effective cluster interactions to arbitrary alloy configurations. The method is illustrated for bcc-based Fe-Co intermetallic alloys.}, | |
| number = {22}, | |
| urldate = {2015-03-10}, | |
| journal = {Physical Review B}, | |
| author = {Drautz, Ralf and Díaz-Ortiz, Alejandro}, | |
| month = jun, | |
| year = {2006}, | |
| pages = {224207}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2IBSDBK9/PhysRevB.73.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/96V22ZNC/Drautz and Díaz-Ortiz - 2006 - Obtaining cluster expansion coefficients in t.pdf:application/pdf} | |
| } | |
| @article{eichler_adsorption_1998, | |
| title = {Adsorption of {CO} on {Pd}(100): {Steering} into less favored adsorption sites}, | |
| volume = {57}, | |
| shorttitle = {Adsorption of {CO} on {Pd}(100)}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.57.10110}, | |
| doi = {10.1103/PhysRevB.57.10110}, | |
| abstract = {Molecular steering effects have been shown already in a number of cases to constitute an effective mechanism to avoid barriers and enhance sticking at low incidence energies. We present a study of the adsorption process of CO on the Pd(100) surface, where a similar mechanism leads to trapping of some of the molecules in less favorable surface sites. The electronic charge transfers and redistributions connected with this process are analyzed in detail.}, | |
| number = {16}, | |
| urldate = {2011-05-30}, | |
| journal = {Physical Review B}, | |
| author = {Eichler, A. and Hafner, J.}, | |
| month = apr, | |
| year = {1998}, | |
| pages = {10110}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QXXJWT6X/Eichler and Hafner - 1998 - Adsorption of CO on Pd(100) Steering into less fa.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/G3T5TU8P/p10110_1.html:text/html} | |
| } | |
| @article{chen_ab_2014, | |
| title = {ab initio {Kinetic} {Monte} {Carlo} simulations of dissolution at the {NaCl}-water interface}, | |
| issn = {1463-9084}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2014/cp/c4cp02375g}, | |
| doi = {10.1039/C4CP02375G}, | |
| abstract = {We have used ab initio molecular dynamics (AIMD) simulations to study the interaction of water with the NaCl surface. As expected, we find that water forms several ordered hydration layers, with the first hydration layer having water molecules aligned so that oxygen atoms are on average situated above Na sites. In an attempt to understand the dissolution of NaCl in water, we have then combined AIMD with constrained barrier searches, to calculate the dissolution energetics of Cl− and Na+ ions from terraces, steps, corners and kinks of the (100) surface. We find that the barrier heights show a systematic reduction from the most stable flat terrace sites, through steps to the smallest barriers for corner and kink sites. Generally, the barriers for removal of Cl− ions are slightly higher than for Na+ ions. Finally, we use our calculated barriers in a Kinetic Monte Carlo as a first order model of the dissolution process.}, | |
| language = {en}, | |
| urldate = {2014-09-16}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Chen, Jian-Cheng and Reischl, Bernhard and Spijker, Peter and Holmberg, Nico and Laasonen, Kari and Foster, Adam}, | |
| month = sep, | |
| year = {2014} | |
| } | |
| @article{govind_generalized_2003, | |
| title = {A generalized synchronous transit method for transition state location}, | |
| volume = {28}, | |
| issn = {0927-0256}, | |
| url = {http://www.sciencedirect.com/science/article/B6TWM-49H73N8-D/2/b91c1b4d9f942a665ad9ec4a082a8351}, | |
| doi = {10.1016/S0927-0256(03)00111-3}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}This paper describes a generalized synchronous transit method for locating transition state structures or first-order saddle points. The algorithm is based on the established scheme of combining the linear or quadratic synchronous transit method with conjugate gradient refinements but generalized to deal with molecular and periodic systems in a seamless manner. We apply the method to a study of the early stage atomic layer deposition (ALD) growth of ZrO2.{\textless}/p{\textgreater}}, | |
| number = {2}, | |
| urldate = {2011-04-28}, | |
| journal = {Computational Materials Science}, | |
| author = {Govind, Niranjan and Petersen, Max and Fitzgerald, George and King-Smith, Dominic and Andzelm, Jan}, | |
| month = oct, | |
| year = {2003}, | |
| keywords = {Barrier heights, Transition state location}, | |
| pages = {250--258}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/R5KDJ2UH/Govind et al. - 2003 - A generalized synchronous transit method for trans.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8TB9Z55M/science.html:text/html} | |
| } | |
| @article{wilson_wheres_2006, | |
| title = {Where’s the {Real} {Bottleneck} in {Scientific} {Computing}?}, | |
| volume = {94}, | |
| issn = {0003-0996}, | |
| url = {http://www.americanscientist.org/issues/pub/wheres-the-real-bottleneck-in-scientific-computing}, | |
| doi = {10.1511/2006.1.5}, | |
| number = {1}, | |
| urldate = {2010-04-29}, | |
| journal = {American Scientist}, | |
| author = {Wilson, Gregory}, | |
| year = {2006}, | |
| pages = {5} | |
| } | |
| @article{fischer_50th_2014, | |
| title = {The 50th {Anniversary} of the {Death} of {Prof}. {Wilhelm} {Gruter} - {Renowned} {Researcher} on {Keratitis} and {Professor} of {Ophthalmology} at the {Eye} {Clinic} of the {Philipps} {University} of {Marburg} an der {Lahn} (1927-1951)}, | |
| volume = {231}, | |
| doi = {10.1055/s-0032-1328754}, | |
| number = {2}, | |
| journal = {Klinische Monatsblatter Fur Augenheilkunde}, | |
| author = {Fischer, Ansgar}, | |
| month = feb, | |
| year = {2014}, | |
| note = {WOS:000333482200013}, | |
| pages = {174--175} | |
| } | |
| @article{fichthorn_theoretical_1991, | |
| title = {Theoretical foundations of dynamical {Monte} {Carlo} simulations}, | |
| volume = {95}, | |
| url = {http://link.aip.org/link/?JCP/95/1090/1}, | |
| doi = {10.1063/1.461138}, | |
| number = {2}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Fichthorn, Kristen A. and Weinberg, W. H.}, | |
| month = jul, | |
| year = {1991}, | |
| keywords = {CHEMICAL PHYSICS, DYNAMICAL SYSTEMS, HAMILTONIANS, MONTE CARLO METHOD, POISSON EQUATION, TRANSITION PROBABILITIES}, | |
| pages = {1090--1096} | |
| } | |
| @article{falsig_structure_2013, | |
| title = {On the {Structure} {Sensitivity} of {Direct} {NO} {Decomposition} over {Low}-{Index} {Transition} {Metal} {Facets}}, | |
| volume = {57}, | |
| issn = {1022-5528, 1572-9028}, | |
| url = {http://link.springer.com/article/10.1007/s11244-013-0164-5}, | |
| doi = {10.1007/s11244-013-0164-5}, | |
| language = {en}, | |
| number = {1-4}, | |
| urldate = {2015-10-07}, | |
| journal = {Topics in Catalysis}, | |
| author = {Falsig, Hanne and Shen, Juan and Khan, Tuhin Suvra and Guo, Wei and Jones, Glenn and Dahl, Søren and Bligaard, Thomas}, | |
| month = oct, | |
| year = {2013}, | |
| keywords = {Brønsted–Evans–Polanyi relations, Catalysis, Characterization and Evaluation of Materials, Industrial Chemistry/Chemical Engineering, Microkinetics, NO decomposition, Pharmacy, Physical chemistry, Scaling relations, Sensitivity analysis, Structure sensitivity}, | |
| pages = {80--88} | |
| } | |
| @article{meyer_electronhole_2011, | |
| title = {Electron–hole pairs during the adsorption dynamics of {O} 2 on {Pd}(100): exciting or not?}, | |
| volume = {13}, | |
| issn = {1367-2630}, | |
| shorttitle = {Electron–hole pairs during the adsorption dynamics of {O} 2 on {Pd}(100)}, | |
| url = {http://iopscience.iop.org/1367-2630/13/8/085010}, | |
| doi = {10.1088/1367-2630/13/8/085010}, | |
| number = {8}, | |
| urldate = {2012-01-08}, | |
| journal = {New Journal of Physics}, | |
| author = {Meyer, Jörg and Reuter, Karsten}, | |
| month = aug, | |
| year = {2011}, | |
| pages = {085010}, | |
| file = {IOP Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KJ9ITVVK/Meyer and Reuter - 2011 - Electron–hole pairs during the adsorption dynamics.pdf:application/pdf} | |
| } | |
| @article{einstein_indirect_1973, | |
| title = {Indirect {Interaction} between {Adatoms} on a {Tight}-{Binding} {Solid}}, | |
| volume = {7}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.7.3629}, | |
| doi = {10.1103/PhysRevB.7.3629}, | |
| abstract = {The indirect interaction between adatom pairs on the (100) surface of a simple-cubic tight-binding solid is investigated within a molecular-orbital approach. A general scheme for calculating the surface-density-of-states change and the interaction energy of one and two single-level adatoms is presented, and contact (and a correction) is made with Grimley's formulation. The method permits binding above surface atoms, at bridge sites, or at centered positions, and yields interaction energy as a function of band filling, adatom energy level, and a general hopping potential V between an adatom and the nearest surface atom(s). Calculations have been carried out for VWb in the range 1/12-1/2, the upper limit giving split-off states (Wb≡bandwidth). The single-atom interaction shows little dependence on binding type, in all three cases being most attractive when the Fermi energy equals the noninteracting adatom level, with a strongly V-dependent strength. For the pair interaction, one finds a strength at nearest-neighbor separation of about an order of magnitude smaller than the absorption energy of a single adatom. This interaction has an exponentiallike dropoff and sign alternations as one moves along the ⟨10⟩ direction. Under reasonable conditions, the nearest-neighbor interaction is often repulsive while the next nearest, third nearest, or fourth nearest is attractive, suggesting the patterns c(2×2), (2 × 2), and c(4×2), respectively, which are frequently observed in the adsorption of simple gases on the (100) surfaces of transition metals. On the basis of two-dimensional Ising-model calculations including second-neighbor interactions, one can estimate the strength of V from the observed disordering temperature of the adatom lattice; the result is similar to that obtained from estimates based on the heat of adsorption.}, | |
| number = {8}, | |
| urldate = {2015-01-29}, | |
| journal = {Physical Review B}, | |
| author = {Einstein, T. L. and Schrieffer, J. R.}, | |
| month = apr, | |
| year = {1973}, | |
| pages = {3629--3648} | |
| } | |
| @book{j_rogal_ab_2006, | |
| address = {Belgium}, | |
| title = {Ab initio atomistic thermodynamics for surfaces: {A} primer}, | |
| author = {J Rogal, K Reuter}, | |
| year = {2006} | |
| } | |
| @incollection{felici_surface_2002, | |
| title = {Surface {X}-{Ray} {Diffraction}}, | |
| copyright = {Copyright © 2003 by John Wiley \& Sons, Inc. All rights reserved.}, | |
| isbn = {978-0-471-26696-9}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/0471266965.com079.pub2/abstract}, | |
| abstract = {Surface x-ray diffraction is a technique sensitive to the atomic structure and morphology of surfaces and interfaces. As x-ray diffraction is used for the determination of three-dimensional crystal structures and, in doing this, also crystallographic parameters such as Debye–Waller factors (thermal vibration amplitudes) or occupancy factors are also accessed, so surface x-ray diffraction should be considered as a valid method for measuring these quantities too. Surface x-ray diffraction also probes surface morphological properties, such as roughness and facet formation, and allows for the investigation of their thermodynamic and kinetic aspects, such as the study of phase transitions in surfaces, or of growth phenomena, or of catalytic reactions.}, | |
| language = {en}, | |
| urldate = {2012-10-22}, | |
| booktitle = {Characterization of {Materials}}, | |
| publisher = {John Wiley \& Sons, Inc.}, | |
| author = {Felici, Roberto}, | |
| year = {2002}, | |
| keywords = {crystallographic measurements, diffractometer, grazing incidence, surface x-ray diffraction} | |
| } | |
| @misc{chill_optbench:_2013, | |
| title = {{OptBench}: {Home}}, | |
| url = {http://theory.cm.utexas.edu/benchmarks/}, | |
| urldate = {2013-08-29}, | |
| author = {Chill, Samuel T.}, | |
| month = jul, | |
| year = {2013} | |
| } | |
| @article{stamatakis_graph-theoretical_2011, | |
| title = {A graph-theoretical kinetic {Monte} {Carlo} framework for on-lattice chemical kinetics}, | |
| volume = {134}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org.eaccess.ub.tum.de/content/aip/journal/jcp/134/21/10.1063/1.3596751}, | |
| doi = {10.1063/1.3596751}, | |
| abstract = {Existing kinetic Monte Carlo(KMC) frameworks for the simulation of adsorption, desorption,diffusion, and reaction on a lattice often assume that each participating species occupies a single site and represent elementary events involving a maximum of two sites. However, these assumptions may be inadequate, especially in the case of complex chemistries, involving multidentate species or complex coverage and neighboring patterns between several lattice sites. We have developed a novel approach that employs graph-theoretical ideas to overcome these challenges and treat easily complex chemistries. As a benchmark, the Ziff-Gulari-Barshad system is simulated and comparisons of the computational times of the graph-theoretical KMC and a simpler KMC approach are made. Further, to demonstrate the capabilities of our framework, the water-gas shift chemistry on Pt(111) is simulated.}, | |
| number = {21}, | |
| urldate = {2013-10-31}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Stamatakis, Michail and Vlachos, Dionisios G.}, | |
| month = jun, | |
| year = {2011}, | |
| keywords = {Activation energies, Adsorbates, Decomposition reactions, Desorption, Diffusion, Monte Carlo methods, Reaction kinetics modeling, Surface reactions, Transition state theory, Water gas shift reaction}, | |
| pages = {214115} | |
| } | |
| @article{johnson_performance_1993, | |
| title = {The performance of a family of density functional methods}, | |
| volume = {98}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org.eaccess.ub.tum.de/content/aip/journal/jcp/98/7/10.1063/1.464906}, | |
| doi = {10.1063/1.464906}, | |
| abstract = {The results of a systematic study of molecular properties by density functional theory(DFT) are presented and discussed. Equilibrium geometries, dipole moments, harmonic vibrational frequencies, and atomization energies were calculated for a set of 32 small neutral molecules by six different local and gradient‐corrected DFT methods, and also by the ab initio methods Hartree–Fock, second‐order Mo/ller–Plesset, and quadratic configuration interaction with single and double substitutions (QCISD). The standard 6‐31G* basis set was used for orbital expansion, and self‐consistent Kohn–Sham orbitals were obtained by all DFT methods, without employing any auxiliary fitting techniques. Comparison with experimental results shows the density functional geometries and dipole moments to be generally no better than or inferior to those predicted by the conventional ab initio methods with this particular basis set. The density functional vibrational frequencies compare favorably with the ab initio results, while for atomization energies, two of the DFT methods give excellent agreement with experiment and are clearly superior to all other methods considered.}, | |
| number = {7}, | |
| urldate = {2014-04-30}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Johnson, Benny G. and Gill, Peter M. W. and Pople, John A.}, | |
| month = apr, | |
| year = {1993}, | |
| keywords = {ab initio calculations, Configuration interaction, Density functional theory, Electric dipole moments, General molecular properties}, | |
| pages = {5612--5626} | |
| } | |
| @article{ozensoy_-situ_????, | |
| title = {In-{Situ} {Vibrational} {Spectroscopic} {Studies} on {Model} {Catalyst} {Surfaces} at {Elevated} {Pressures}}, | |
| issn = {1022-5528, 1572-9028}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1007/s11244-013-0151-x}, | |
| doi = {10.1007/s11244-013-0151-x}, | |
| abstract = {Elucidation of complex heterogeneous catalytic mechanisms at the molecular level is a challenging task due to the complex electronic structure and the topology of catalyst surfaces. Heterogeneous catalyst surfaces are often quite dynamic and readily undergo significant alterations under working conditions. Thus, monitoring the surface chemistry of heterogeneous catalysts under industrially relevant conditions such as elevated temperatures and pressures requires dedicated in situ spectroscopy methods. Due to their photons-in, photons-out nature, vibrational spectroscopic techniques offer a very powerful and a versatile experimental tool box, allowing real-time investigation of working catalyst surfaces at elevated pressures. Infrared reflection absorption spectroscopy (IRAS or IRRAS), polarization modulation-IRAS and sum frequency generation techniques reveal valuable surface chemical information at the molecular level, particularly when they are applied to atomically well-defined planar model catalyst surfaces such as single crystals or ultrathin films. In this review article, recent state of the art applications of in situ surface vibrational spectroscopy will be presented with a particular focus on elevated pressure adsorption of probe molecules (e.g. CO, NO, O2, H2, CH3OH) on monometallic and bimetallic transition metal surfaces (e.g. Pt, Pd, Rh, Ru, Au, Co, PdZn, AuPd, CuPt, etc.). Furthermore, case studies involving elevated pressure carbon monoxide oxidation, CO hydrogenation, Fischer–Tropsch, methanol decomposition/partial oxidation and methanol steam reforming reactions on single crystal platinum group metal surfaces will be provided. These examples will be exploited in order to demonstrate the capabilities, opportunities and the existing challenges associated with the in situ vibrational spectroscopic analysis of heterogeneous catalytic reactions on model catalyst surfaces at elevated pressures.}, | |
| language = {en}, | |
| urldate = {2013-08-03}, | |
| journal = {Topics in Catalysis}, | |
| author = {Ozensoy, Emrah and Vovk, Evgeny I.}, | |
| keywords = {Catalysis, Characterization and Evaluation of Materials, CO, FTIR, Industrial Chemistry/Chemical Engineering, In-situ, NO, Pharmacy, Physical chemistry, PM-IRAS, SFG}, | |
| pages = {1--24} | |
| } | |
| @article{singh_dynamic_2010, | |
| title = {Dynamic {Structure} {Changes} of a {Heterogeneous} {Catalyst} within a {Reactor}: {Oscillations} in {CO} {Oxidation} over a {Supported} {Platinum} {Catalyst}}, | |
| volume = {2}, | |
| issn = {1867-3899}, | |
| shorttitle = {Dynamic {Structure} {Changes} of a {Heterogeneous} {Catalyst} within a {Reactor}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/cctc.201000061/abstract}, | |
| doi = {10.1002/cctc.201000061}, | |
| language = {en}, | |
| number = {6}, | |
| urldate = {2011-05-30}, | |
| journal = {ChemCatChem}, | |
| author = {Singh, Jagdeep and Nachtegaal, Maarten and Alayon, Evalyn M. C and Stötzel, Jan and van Bokhoven, Jeroen A}, | |
| month = jun, | |
| year = {2010}, | |
| keywords = {Heterogeneous catalysis, kinetics, Oxidation, Platinum, spectroscopic methods}, | |
| pages = {653--657} | |
| } | |
| @article{tang_grid-based_2009, | |
| title = {A grid-based {Bader} analysis algorithm without lattice bias}, | |
| volume = {21}, | |
| issn = {0953-8984, 1361-648X}, | |
| url = {http://stacks.iop.org/0953-8984/21/i=8/a=084204?key=crossref.84a8e56b7ca1da94922dada58295eda5}, | |
| doi = {10.1088/0953-8984/21/8/084204}, | |
| number = {8}, | |
| urldate = {2015-09-25}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Tang, W and Sanville, E and Henkelman, G}, | |
| month = feb, | |
| year = {2009}, | |
| pages = {084204} | |
| } | |
| @article{todorova_oxygen_2004, | |
| title = {Oxygen {Overlayers} on {Pd}(111) {Studied} by {Density} {Functional} {Theory}†}, | |
| volume = {108}, | |
| issn = {1520-6106}, | |
| url = {http://dx.doi.org/10.1021/jp040088t}, | |
| doi = {10.1021/jp040088t}, | |
| abstract = {By use of density-functional theory we analyze the on-surface adsorption of oxygen on Pd(111) for coverages up to 1 monolayer and compare the results with corresponding data for the other late 4d transition metals, namely, Ru, Rh, and Ag. Besides the known effect of the continued d-band filling on the oxygen?metal bond strength, we also discern trends in the adsorption geometries, work functions, and electron density of states. The repulsive lateral interactions in the overlayer give rise to a pronounced reduction of the adsorption energy at higher on-surface coverages. In fact, for oxygen coverages ? {\textgreater} 0.5 monolayers, the thermodynamic equilibrium phase of O/Pd(111) is known to be a surface oxide. The calculations reported in this paper show that on-surface adlayers at such higher coverages, that may exist as metastable phases, still possess qualitatively the same surface chemical bond as that which is found at low coverages. The dependence of the surface relaxation on oxygen coverage exhibits some unexpected behavior. | |
| By use of density-functional theory we analyze the on-surface adsorption of oxygen on Pd(111) for coverages up to 1 monolayer and compare the results with corresponding data for the other late 4d transition metals, namely, Ru, Rh, and Ag. Besides the known effect of the continued d-band filling on the oxygen?metal bond strength, we also discern trends in the adsorption geometries, work functions, and electron density of states. The repulsive lateral interactions in the overlayer give rise to a pronounced reduction of the adsorption energy at higher on-surface coverages. In fact, for oxygen coverages ? {\textgreater} 0.5 monolayers, the thermodynamic equilibrium phase of O/Pd(111) is known to be a surface oxide. The calculations reported in this paper show that on-surface adlayers at such higher coverages, that may exist as metastable phases, still possess qualitatively the same surface chemical bond as that which is found at low coverages. The dependence of the surface relaxation on oxygen coverage exhibits some unexpected behavior.}, | |
| number = {38}, | |
| journal = {J. Phys. Chem. B}, | |
| author = {Todorova, Mira and Reuter, Karsten and Scheffler, Matthias}, | |
| year = {2004}, | |
| pages = {14477--14483}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2WT2WSZT/Todorova et al. - 2004 - Oxygen Overlayers on Pd(111) Studied by Density Fu.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KHTT5IXN/jp040088t.html:text/html;Oxygen Overlayers on Pd(111) Studied by Density Functional Theory† - The Journal of Physical Chemistry B (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TWBXVNMM/jp040088t.html:text/html} | |
| } | |
| @article{gustafson_high_2014, | |
| title = {A high pressure x-ray photoelectron spectroscopy study of {CO} oxidation over {Rh} (100)}, | |
| volume = {26}, | |
| url = {http://iopscience.iop.org/0953-8984/26/5/055003}, | |
| number = {5}, | |
| urldate = {2015-11-15}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Gustafson, Johan and Blomberg, Sara and Martin, N. M. and Fernandes, V. and Borg, A. and Liu, Z. and Chang, R. and Lundgren, Edvin}, | |
| year = {2014}, | |
| pages = {055003}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/G47BTE8Q/login.html:text/html} | |
| } | |
| @article{schizodimou_acceleration_2012, | |
| title = {Acceleration of the reduction of carbon dioxide in the presence of multivalent cations}, | |
| volume = {78}, | |
| issn = {0013-4686}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S001346861200936X}, | |
| doi = {10.1016/j.electacta.2012.05.118}, | |
| abstract = {The accelerating effect of various multivalent cations, the halogen anions and the acidity of the solution on the rate of the electrochemical reduction of CO2 on a Cu (88)–Sn (6)–Pb (6) alloy cathode was studied. In 1.5 mol L−1 HCl containing various cations, at −0.65 V vs. Ag/AgCl the rate increases with the increase of the surface charge of the cation of the supporting electrolyte in the order Na+ \< Mg2+ \< Ca2+ \< Ba2+ \< Al3+ \< Zr4+ \< Nd3+ \< La3+. In La3+ containing electrolyte the rate was two-times higher than that in the case of Na+ at the same potential. The acceleration effect was attributed to the participation of the radical anion (CO2−) in the rate determining step. The effect of the cation was somewhat higher at pH \> 4, but less pronounced at quite negative potentials (−1.7 V). This was attributed to the change of the rate-determining step of the reduction at high overpotentials. In strongly acidic solution at −0.65 V the halogen anion increases the rate in the order Cl− \< Br− \< I−, while the increase of the [H3O+] from 0.1 to 2 mol L−1 resulted to an increase in the rate by 53\%. The main products of the reduction were CH3OH, CH3CHO, HCOOH and CO. The \% current efficiency (\% CE) of CH3OH and HCOOH displayed maxima (∼35 and 28\%) at −0.6 and −0.65 V respectively. The \%CE of CH3CHO was continuously increased with increasing negative potential from −0.55 to −1.2 V, while that of CO followed the reverse trend. In the presence of Zr4+ a relatively high \%CE of CH3CHO (17.6\%) was obtained. The main conclusion of this work is that the rate of CO2 reduction can be increased at low overpotentials and the distribution of the products can be controlled simply by varying the composition of the electrolyte.}, | |
| urldate = {2015-09-30}, | |
| journal = {Electrochimica Acta}, | |
| author = {Schizodimou, Agoritsa and Kyriacou, Georgios}, | |
| month = sep, | |
| year = {2012}, | |
| keywords = {Carbon dioxide, Cations, Copper alloy, Electrochemical reduction, Supporting electrolyte}, | |
| pages = {171--176}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IT5P6WGJ/Schizodimou and Kyriacou - 2012 - Acceleration of the reduction of carbon dioxide in.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HWCTU4W7/S001346861200936X.html:text/html} | |
| } | |
| @article{botu_ceria_????, | |
| title = {Ceria in an oxygen environment: {Surface} phase equilibria and its descriptors}, | |
| issn = {0039-6028}, | |
| shorttitle = {Ceria in an oxygen environment}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602813002732}, | |
| doi = {10.1016/j.susc.2013.09.019}, | |
| abstract = {Abstract | |
| Ceria offers great promise in catalysis, due to its facile switchable oxidation state manifested from its oxygen buffering capability. This work presents the first equilibrium surface phase diagram of ceria exposed to various oxygen providing reservoirs (e.g., a pure O2 reservoir as well as NO/NO2, H2/H2O, or CO/CO2 redox environments) using first principles thermodynamics. For a pure O2 environment, the stoichiometric ceria (111) surface is favored at ambient conditions. Any appreciable surface reduction is observed only at ultra-low oxygen partial pressures (\< 10− 30 atm) and room temperature or at temperatures \> 2000 K and ambient pressures. On the other hand, a redox environment promotes surface reduction at temperatures as low as 300 K. Semi-local, Hubbard modified semi-local, and hybrid electronic exchange-correlation functionals are used to capture the energetics and phase transitions. We observe no difference between the three theories in the energetics governing ceria surface reduction in the dilute limit. The predicted phase transitions by all levels of theory are in agreement with each other and in excellent agreement with literature experimental data. Creation of oxygen vacancies in the sub-surface is energetically favored over surface vacancies, and is pivotal in determining the key features of the surface phase diagram. Consequently, we identify the oxygen vacancy formation energy as a descriptor for the surface reactivity of ceria in various oxygen environments. This single governing factor could be used in future studies to probe the surface reactivity of ceria and also to design improved ceria-based materials for redox reactions.}, | |
| urldate = {2013-10-01}, | |
| journal = {Surface Science}, | |
| author = {Botu, Venkatesh and Ramprasad, R. and Mhadeshwar, Ashish B.}, | |
| keywords = {Density functional theory (DFT), First principles thermodynamics (FPT), Oxygen vacancy, Phase diagram, Surface reactivity} | |
| } | |
| @article{perdew_prescription_2005, | |
| title = {Prescription for the design and selection of density functional approximations: {More} constraint satisfaction with fewer fits}, | |
| volume = {123}, | |
| issn = {0021-9606, 1089-7690}, | |
| shorttitle = {Prescription for the design and selection of density functional approximations}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/123/6/10.1063/1.1904565}, | |
| doi = {10.1063/1.1904565}, | |
| abstract = {We present the case for the nonempirical construction of density functional approximations for the exchange-correlation energy by the traditional method of “constraint satisfaction” without fitting to data sets, and present evidence that this approach has been successful on the first three rungs of “Jacob’s ladder” of density functional approximations [local spin-density approximation (LSD), generalized gradient approximation (GGA), and meta-GGA]. We expect that this approach will also prove successful on the fourth and fifth rungs (hyper-GGA or hybrid and generalized random-phase approximation). In particular, we argue for the theoretical and practical importance of recovering the correct uniform density limit, which many semiempirical functionals fail to do. Among the beyond-LSD functionals now available to users, we recommend the nonempirical Perdew–Burke–Ernzerhof (PBE) GGA and the nonempirical Tao–Perdew–Staroverov–Scuseria (TPSS) meta-GGA, and their one-parameter hybrids with exact exchange. TPSS improvement over PBE is dramatic for atomization energies of molecules and surface energies of solids, and small or moderate for other properties. TPSS is now or soon will be available in standard codes such as GAUSSIAN, TURBOMOLE, NWCHEM, ADF, WIEN, VASP, etc. We also discuss old and new ideas to eliminate the self-interaction error that plagues the functionals on the first three rungs of the ladder, bring up other related issues, and close with a list of “do’s and don’t’s” for software developers and users.}, | |
| number = {6}, | |
| urldate = {2014-06-17}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Perdew, John P. and Ruzsinszky, Adrienn and Tao, Jianmin and Staroverov, Viktor N. and Scuseria, Gustavo E. and Csonka, Gábor I.}, | |
| month = aug, | |
| year = {2005}, | |
| keywords = {ab initio calculations, Density functional theory, Electron gas, Exchange correlation functionals, Semi empirical calculations}, | |
| pages = {062201} | |
| } | |
| @article{krishnamoorthy_quantifying_2015, | |
| title = {Quantifying the origin of inter-adsorbate interactions on reactive surfaces for catalyst screening and design}, | |
| volume = {17}, | |
| issn = {1463-9084}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp03143e}, | |
| doi = {10.1039/C5CP03143E}, | |
| abstract = {The adsorption energy of reactant molecules and reaction intermediates is one of the key descriptors of catalytic activity of surfaces and is commonly used as a metric in screening materials for design of heterogeneous catalysts. The efficacy of such screening schemes depends on the accuracy of calculated adsorption energies under reaction conditions. These adsorption energies can depend strongly on interactions between adsorbed molecules in the adlayer. However, these interactions are typically not accounted for in screening procedures that use DFT-based zero-coverage adsorption energies. Identifying the physical mechanisms behind these interactions is essential to model realistic catalyst surfaces under reaction conditions and to understand the dependence of adsorption energies on reaction parameters like surface strain and composition. This article describes a method to quantitatively resolve the observed inter-adsorbate interactions into various direct adsorbate–adsorbate interactions (i.e. Coulombic and steric) and surface-mediated interactions (i.e. adsorbate-induced surface relaxation and change in electronic structure) by combining density functional theory and cluster-expansion calculations of coverage-dependent adsorption energies. The approach is implemented on a model catalyst surface of FeS2(100) reacting with H2S molecules. We find that the adsorption energy of H2S molecules can be affected by over 0.55 eV by the repulsive inter-adsorbate interactions caused primarily by the adsorbate-induced changes to the electronic structure of the FeS2 surface. These interactions also show a strong monotonic dependence on surface strain, being three times stronger on compressively strained surfaces than on surfaces under tensile strain. The large magnitude of inter-adsorbate interactions as well as their strong dependence on lattice strain demonstrate the need for using coverage-dependent adsorption energies for more accurate screening, for example for strained catalytic systems like core–shell and overlayer structures.}, | |
| language = {en}, | |
| number = {34}, | |
| urldate = {2015-10-29}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Krishnamoorthy, Aravind and Yildiz, Bilge}, | |
| month = aug, | |
| year = {2015}, | |
| pages = {22227--22234}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8MFCTWNI/Krishnamoorthy and Yildiz - 2015 - Quantifying the origin of inter-adsorbate interact.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SWM2KC7M/C5CP03143E.html:text/html} | |
| } | |
| @article{vogel_lokale_2012, | |
| title = {Lokale katalytische {Zündung} der {CO}-{Oxidation} auf individuellen niedrig-indizierten {Pt}- und {Pd}-{Oberflächen}: kombinierte {PEEM}-, {MS}- und {DFT}-{Untersuchungen}}, | |
| volume = {124}, | |
| copyright = {Copyright © 2012 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1521-3757}, | |
| shorttitle = {Lokale katalytische {Zündung} der {CO}-{Oxidation} auf individuellen niedrig-indizierten {Pt}- und {Pd}-{Oberflächen}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/ange.201204031/abstract}, | |
| doi = {10.1002/ange.201204031}, | |
| language = {de}, | |
| number = {40}, | |
| urldate = {2013-02-06}, | |
| journal = {Angewandte Chemie}, | |
| author = {Vogel, Diana and Spiel, Christian and Suchorski, Yuri and Trinchero, Adriana and Schlögl, Robert and Grönbeck, Henrik and Rupprechter, Günther}, | |
| year = {2012}, | |
| keywords = {CO-oxidation, DFT-Rechnungen, Heterogene Katalyse, Katalytische Zündung, Photoemissionselektronenmikroskopie}, | |
| pages = {10185--10189} | |
| } | |
| @article{frigo_design_2005, | |
| title = {The {Design} and {Implementation} of {FFTW}3}, | |
| volume = {93}, | |
| issn = {0018-9219}, | |
| doi = {10.1109/JPROC.2004.840301}, | |
| abstract = {FFTW is an implementation of the discrete Fourier transform (DFT) that adapts to the hardware in order to maximize performance. This paper shows that such an approach can yield an implementation that is competitive with hand-optimized libraries, and describes the software structure that makes our current FFTW3 version flexible and adaptive. We further discuss a new algorithm for real-data DFTs of prime size, a new way of implementing DFTs by means of machine-specific single-instruction, multiple-data (SIMD) instructions, and how a special-purpose compiler can derive optimized implementations of the discrete cosine and sine transforms automatically from a DFT algorithm.}, | |
| number = {2}, | |
| journal = {Proceedings of the IEEE}, | |
| author = {Frigo, M. and Johnson, S.G.}, | |
| year = {2005}, | |
| keywords = {cosine transforms, DFT algorithm, discrete cosine transforms, discrete Fourier transform, discrete Fourier transforms, FFTW3 design, FFTW3 version, hand optimized libraries, machine specific single instruction, mathematics computing, multiple data instructions, optimising compilers, parallel programming, sine transforms, software libraries, software structure}, | |
| pages = {216--231} | |
| } | |
| @incollection{deutschmann_heterogeneous_2000, | |
| title = {Heterogeneous {Catalysis} and {Solid} {Catalysts}}, | |
| copyright = {Copyright © 2002 by Wiley-VCH Verlag GmbH \& Co. KGaA}, | |
| isbn = {978-3-527-30673-2}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/14356007.a05_313.pub2/abstract}, | |
| abstract = {The article contains sections titled: | |
| 1. | |
| Introduction | |
| 1.1. | |
| Types of Catalysis | |
| 1.2. | |
| Catalysis as a Scientific Discipline | |
| 1.3. | |
| Industrial Importance of Catalysis | |
| 1.4. | |
| History of Catalysis | |
| 2. | |
| Theoretical Aspects | |
| 2.1. | |
| Principles and Concepts | |
| 2.1.1. | |
| Sabatier's Principle | |
| 2.1.2. | |
| The Principle of Active Sites | |
| 2.1.3. | |
| Surface Coordination Chemistry | |
| 2.1.4. | |
| Modifiers and Promoters | |
| 2.1.5. | |
| Active Phase – Support Interactions | |
| 2.1.6. | |
| Spillover Phenomena | |
| 2.1.7. | |
| Phase-Cooperation and Site-Isolation Concepts | |
| 2.1.8. | |
| Shape-Selectivity Concept | |
| 2.1.9. | |
| Principles of the Catalytic Cycle | |
| 2.2. | |
| Kinetics of Heterogeneous Catalytic Reactions | |
| 2.2.1. | |
| Concepts of Reaction Kinetics (Microkinetics) | |
| 2.2.2. | |
| Application of Microkinetic Analysis | |
| 2.2.3. | |
| Langmuir – Hinshelwood – Hougen – Watson Kinetics | |
| 2.2.4. | |
| Activity and Selectivity | |
| 2.3. | |
| Molecular Modeling in Heterogeneous Catalysis | |
| 2.3.1. | |
| Density Functional Theory | |
| 2.3.2. | |
| Kinetic Monte Carlo Simulation | |
| 2.3.3. | |
| Mean-Field Approximation | |
| 2.3.4. | |
| Development of Multistep Surface Reaction Mechanisms | |
| 3. | |
| Development of Solid Catalysts | |
| 4. | |
| Classification of Solid Catalysts | |
| 4.1. | |
| Unsupported (Bulk) Catalysts | |
| 4.1.1. | |
| Metal Oxides | |
| 4.1.1.1. | |
| Simple Binary Oxides | |
| 4.1.1.2. | |
| Complex Multicomponent Oxides | |
| 4.1.2. | |
| Metals and Metal Alloys | |
| 4.1.3. | |
| Carbides and Nitrides | |
| 4.1.4. | |
| Carbons | |
| 4.1.5. | |
| Ion-Exchange Resins and Ionomers | |
| 4.1.6. | |
| Molecularly Imprinted Catalysts | |
| 4.1.7. | |
| Metal – Organic Frameworks | |
| 4.1.8. | |
| Metal Salts | |
| 4.2. | |
| Supported Catalysts | |
| 4.2.1. | |
| Supports | |
| 4.2.2. | |
| Supported Metal Oxide Catalysts | |
| 4.2.3. | |
| Surface-Modified Oxides | |
| 4.2.4. | |
| Supported Metal Catalysts | |
| 4.2.5. | |
| Supported Sulfide Catalysts | |
| 4.2.6. | |
| Hybrid Catalysts | |
| 4.2.7. | |
| Ship-in-a-Bottle Catalysts | |
| 4.2.8. | |
| Polymerization Catalysts | |
| 4.3. | |
| Coated Catalysts | |
| 5. | |
| Production of Heterogeneous Catalysts | |
| 5.1. | |
| Unsupported Catalysts | |
| 5.2. | |
| Supported Catalysts | |
| 5.2.1. | |
| Supports | |
| 5.2.2. | |
| Preparation of Supported Catalysts | |
| 5.3. | |
| Unit Operations in Catalyst Production | |
| 6. | |
| Characterization of Solid Catalysts | |
| 6.1. | |
| Physical Properties | |
| 6.1.1. | |
| Surface Area and Porosity | |
| 6.1.2. | |
| Particle Size and Dispersion | |
| 6.1.3. | |
| Structure and Morphology | |
| 6.1.4. | |
| Local Environment of Elements | |
| 6.2. | |
| Chemical Properties | |
| 6.2.1. | |
| Surface Chemical Composition | |
| 6.2.2. | |
| Valence States and Redox Properties | |
| 6.2.3. | |
| Acidity and Basicity | |
| 6.3. | |
| Mechanical Properties | |
| 6.4. | |
| Characterization of Solid Catalysts under Working Conditions | |
| 6.4.1. | |
| Temporal Analysis of Products (TAP Reactor) | |
| 6.4.2. | |
| Use of Isotopes | |
| 6.4.3. | |
| Use of Substituents, Selective Feeding, and Poisoning | |
| 6.4.4. | |
| Spatially Resolved Analysis of the Fluid Phase over a Catalyst | |
| 6.4.5. | |
| Spectroscopic Techniques | |
| 7. | |
| Design and Technical Operation of Solid Catalysts | |
| 7.1. | |
| Design Criteria for Solid Catalysts | |
| 7.2. | |
| Catalytic Reactors | |
| 7.2.1. | |
| Classification of Reactors | |
| 7.2.2. | |
| Laboratory Reactors | |
| 7.2.3. | |
| Industrial Reactors | |
| 7.2.4. | |
| Special Reactor Types and Processes | |
| 7.2.5. | |
| Simulation of Catalytic Reactors | |
| 7.3. | |
| Catalyst Deactivation and Regeneration | |
| 7.3.1. | |
| Different Types of Deactivation | |
| 7.3.2. | |
| Catalyst Regeneration | |
| 7.3.3. | |
| Catalyst Reworking and Disposal | |
| 8. | |
| Industrial Application and Mechanisms of Selected Technically Relevant Reactions | |
| 8.1. | |
| Synthesis Gas and Hydrogen | |
| 8.2. | |
| Ammonia Synthesis | |
| 8.3. | |
| Methanol and Fischer – Tropsch Synthesis | |
| 8.3.1. | |
| Methanol Synthesis | |
| 8.3.2. | |
| Fischer – Tropsch Synthesis | |
| 8.4. | |
| Hydrocarbon Transformations | |
| 8.4.1. | |
| Selective Hydrocarbon Oxidation Reactions | |
| 8.4.1.1. | |
| Epoxidation of Ethylene and Propene | |
| 8.4.1.2. | |
| Ammoxidation of Hydrocarbons | |
| 8.4.2. | |
| Hydroprocessing Reactions | |
| 8.5. | |
| Environmental Catalysis | |
| 8.5.1. | |
| Catalytic Reduction of Nitrogen Oxides from Stationary Sources | |
| 8.5.2. | |
| Automotive Exhaust Catalysis}, | |
| language = {en}, | |
| urldate = {2015-11-16}, | |
| booktitle = {Ullmann's {Encyclopedia} of {Industrial} {Chemistry}}, | |
| publisher = {Wiley-VCH Verlag GmbH \& Co. KGaA}, | |
| author = {Deutschmann, Olaf and Knözinger, Helmut and Kochloefl, Karl and Turek, Thomas}, | |
| year = {2000}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/R9QERIH3/Deutschmann et al. - 2000 - Heterogeneous Catalysis and Solid Catalysts.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/B5WR6ZSK/abstract.html:text/html} | |
| } | |
| @article{leetmaa_kmclib:_2014, | |
| title = {{KMCLib}: {A} general framework for lattice kinetic {Monte} {Carlo} ({KMC}) simulations}, | |
| volume = {185}, | |
| shorttitle = {{KMCLib}}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0010465514001519}, | |
| number = {9}, | |
| urldate = {2015-11-15}, | |
| journal = {Computer Physics Communications}, | |
| author = {Leetmaa, Mikael and Skorodumova, Natalia V.}, | |
| year = {2014}, | |
| pages = {2340--2349}, | |
| file = {[PDF] von arxiv.org:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SQ7NJFTD/Leetmaa and Skorodumova - 2014 - KMCLib A general framework for lattice kinetic Mo.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7ZJR2SRJ/login.html:text/html} | |
| } | |
| @article{callaghan_rheo-nmr_2006, | |
| title = {Rheo-{NMR} and velocity imaging}, | |
| volume = {11}, | |
| issn = {1359-0294}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S135902940500097X}, | |
| doi = {10.1016/j.cocis.2005.10.003}, | |
| abstract = {The recent use of nuclear magnetic resonance in conjunction with deformational flow (rheo-NMR) is reviewed. As well as covering velocimetry, the review emphasises the unique spectroscopic information available, showing how the method may be used to elucidate molecular ordering and dynamics and their relation to complex fluid rheology.}, | |
| number = {1}, | |
| urldate = {2014-04-26}, | |
| journal = {Current Opinion in Colloid \& Interface Science}, | |
| author = {Callaghan, Paul T.}, | |
| month = apr, | |
| year = {2006}, | |
| pages = {13--18} | |
| } | |
| @article{norskov_towards_2009-1, | |
| title = {Towards the computational design of solid catalysts}, | |
| volume = {1}, | |
| copyright = {© 2009 Nature Publishing Group}, | |
| issn = {1755-4330}, | |
| url = {http://www.nature.com/nchem/journal/v1/n1/full/nchem.121.html}, | |
| doi = {10.1038/nchem.121}, | |
| abstract = {Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts with increased activity and catalysts with improved selectivity. We discuss how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure.}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2015-07-06}, | |
| journal = {Nature Chemistry}, | |
| author = {Nørskov, J. K. and Bligaard, T. and Rossmeisl, J. and Christensen, C. H.}, | |
| month = apr, | |
| year = {2009}, | |
| pages = {37--46}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/J2FAUDZ8/Nørskov et al. - 2009 - Towards the computational design of solid catalyst.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/57G7SQRK/nchem.121.html:text/html} | |
| } | |
| @article{hohenberg_inhomogeneous_1964, | |
| title = {Inhomogeneous {Electron} {Gas}}, | |
| volume = {136}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRev.136.B864}, | |
| doi = {10.1103/PhysRev.136.B864}, | |
| abstract = {This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, F[n(r)], independent of v(r), such that the expression E≡∫v(r)n(r)dr+F[n(r)] has as its minimum value the correct ground-state energy associated with v(r). The functional F[n(r)] is then discussed for two situations: (1) n(r)=n0+ñ(r), ñn0≪1, and (2) n(r)=ϕ(rr0) with ϕ arbitrary and r0→∞. In both cases F can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented.}, | |
| number = {3B}, | |
| urldate = {2014-04-27}, | |
| journal = {Physical Review}, | |
| author = {Hohenberg, P. and Kohn, W.}, | |
| month = nov, | |
| year = {1964}, | |
| pages = {B864--B871} | |
| } | |
| @article{lundgren_kinetic_2004, | |
| title = {Kinetic {Hindrance} during the {Initial} {Oxidation} of {Pd}(100) at {Ambient} {Pressures}}, | |
| volume = {92}, | |
| issn = {0031-9007}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=Refine&qid=3&SID=W1l1374Cm9FDcC113Ag&page=1&doc=5&colname=WOS}, | |
| doi = {10.1103/PhysRevLett.92.046101}, | |
| number = {4}, | |
| urldate = {2010-06-22}, | |
| journal = {Physical Review Letters}, | |
| author = {Lundgren, E. and Gustafson, J. and Mikkelsen, A. and Andersen, J. and Stierle, A. and Dosch, H. and Todorova, M. and Rogal, J. and Reuter, K. and Scheffler, M.}, | |
| month = jan, | |
| year = {2004}, | |
| pages = {046101} | |
| } | |
| @article{albao_kinetic_2009, | |
| title = {Kinetic {Monte} {Carlo} simulation of an atomistic model for oxide island formation and step pinning during etching by oxygen of vicinal {Si}(100)}, | |
| volume = {517}, | |
| issn = {0040-6090}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0040609008012765}, | |
| doi = {10.1016/j.tsf.2008.10.055}, | |
| abstract = {A lattice-gas model is developed to describe the simultaneous oxidation and etching of Si(100) surfaces exposed oxygen. The model incorporates nucleation of oxide islands via conversion of on-surface to back-bonded oxygen, together with an observed transformation in the shapes of just-formed islands from linear to two-dimensional. Model analysis via Kinetic Monte Carlo simulation quantifies oxygen uptake and oxide island nucleation kinetics, including possible enhanced nucleation at step edges. Simulated etching of vicinal Si(100) surfaces reveals that receding steps are pinned by oxide islands and transform into finger-like structures even at higher temperatures where oxide island growth is inhibited.}, | |
| number = {6}, | |
| urldate = {2015-03-06}, | |
| journal = {Thin Solid Films}, | |
| author = {Albao, Marvin A. and Chuang, Feng-Chuan and Evans, J. W.}, | |
| month = jan, | |
| year = {2009}, | |
| keywords = {Etching, Kinetic Monte Carlo simulation, Nucleation, Si oxidation, Thin film growth}, | |
| pages = {1949--1957}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UCHWDNAM/Albao et al. - 2009 - Kinetic Monte Carlo simulation of an atomistic mod.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Z9AJ4JD4/S0040609008012765.html:text/html} | |
| } | |
| @article{ortiz_mixed_2001, | |
| title = {Mixed {Atomistic}–{Continuum} {Models} of {Material} {Behavior}: {The} {Art} of {Transcending} {Atomistics} and {Informing} {Continua}}, | |
| volume = {26}, | |
| shorttitle = {Mixed {Atomistic}–{Continuum} {Models} of {Material} {Behavior}}, | |
| doi = {10.1557/mrs2001.45}, | |
| number = {03}, | |
| journal = {MRS Bulletin}, | |
| author = {Ortiz, M. and Cuitiño, A.m. and Knap, J. and Koslowski, M.}, | |
| year = {2001}, | |
| pages = {216--221} | |
| } | |
| @article{mercurio_structure_2010, | |
| title = {Structure and {Energetics} of {Azobenzene} on {Ag}(111): {Benchmarking} {Semiempirical} {Dispersion} {Correction} {Approaches}}, | |
| volume = {104}, | |
| shorttitle = {Structure and {Energetics} of {Azobenzene} on {Ag}(111)}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.104.036102}, | |
| doi = {10.1103/PhysRevLett.104.036102}, | |
| abstract = {We employ normal-incidence x-ray standing wave and temperature programed desorption spectroscopy to derive the adsorption geometry and energetics of the prototypical molecular switch azobenzene at Ag(111). This allows us to assess the accuracy of semiempirical correction schemes as a computationally efficient means to overcome the deficiency of semilocal density-functional theory with respect to long-range van der Waals (vdW) interactions. The obtained agreement underscores the significant improvement provided by the account of vdW interactions, with remaining differences mainly attributed to the neglect of electronic screening at the metallic surface.}, | |
| number = {3}, | |
| urldate = {2011-03-04}, | |
| journal = {Physical Review Letters}, | |
| author = {Mercurio, G. and McNellis, E. R. and Martin, I. and Hagen, S. and Leyssner, F. and Soubatch, S. and Meyer, J. and Wolf, M. and Tegeder, P. and Tautz, F. S. and Reuter, K.}, | |
| month = jan, | |
| year = {2010}, | |
| pages = {036102}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8C7RTEWM/Mercurio et al. - 2010 - Structure and Energetics of Azobenzene on Ag(111).pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MURTA2J7/e036102.html:text/html} | |
| } | |
| @article{linke_co/rh111:_2001, | |
| title = {{CO}/{Rh}(111): {Vibrational} frequency shifts and lateral interactions in adsorbate layers}, | |
| volume = {115}, | |
| issn = {0021-9606, 1089-7690}, | |
| shorttitle = {{CO}/{Rh}(111)}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/115/17/10.1063/1.1355767}, | |
| doi = {10.1063/1.1355767}, | |
| abstract = {High resolution electron energy loss spectroscopy (HREELS), low-energy electron diffraction(LEED), and thermal desorptionspectroscopy (TDS) were used to study lateral interactions in the adsorbate layer of the CO/Rh(111) system. The vibrational spectra show that CO adsorbs exclusively on top at low coverage. At about half a monolayer a second adsorption site, the threefold hollow site, becomes occupied as well. A steady shift to higher frequencies of the internal C–O vibrations is observed over the whole coverage range. The frequency of the metal CO (M–CO) vibration in the on-top mode hardly shifts at low coverage. However, upon the emergence of the second adsorption site the M–CO vibrations experience a shift to lower frequencies. The population of the second site is also accompanied by the development of a low temperature shoulder in the TD spectra, indicating an increasingly repulsive interaction in the adsorbed CO layer. Vibrational spectra of isotopic mixtures of 12 CO and 13 CO were used to assess the origin of the observed frequency shifts. They confirm that frequency shifts of the C–O stretching vibration at total CO coverage of 0.33 ML in the (√3×√3) R 30° structure arise purely from dipole–dipole coupling. Dilution of an isotopic species effectively suppresses frequency shifts arising from dipole–dipole coupling. Therefore, experiments with a small amount of 13 CO as a tracer to monitor the frequency shifts in the 12 CO adlayer were carried out over the entire coverage range of 12 CO . The results demonstrate that dipole–dipole coupling causes the frequency shifts at low coverage (\<0.5 ML), whereas chemical effects set in at higher coverage (0.5–0.75 ML), connected with the population of the threefold sites. The results illustrate that HREELS in combination with isotopic dilution is a powerful tool in the assessment of lateral interactions between adsorbed molecules.}, | |
| number = {17}, | |
| urldate = {2015-01-19}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Linke, R. and Curulla, D. and Hopstaken, M. J. P. and Niemantsverdriet, J. W.}, | |
| month = nov, | |
| year = {2001}, | |
| keywords = {Adsorbate vibrations, Adsorbed molecules, Adsorption, Electron energy loss spectroscopy, Low energy electron diffraction}, | |
| pages = {8209--8216} | |
| } | |
| @book{landau_guide_2009, | |
| edition = {3}, | |
| title = {A {Guide} to {Monte} {Carlo} {Simulations} in {Statistical} {Physics}}, | |
| isbn = {0-521-76848-9}, | |
| publisher = {Cambridge University Press}, | |
| author = {Landau, David P. and Binder, Kurt}, | |
| month = oct, | |
| year = {2009} | |
| } | |
| @article{roudgar_local_2003, | |
| title = {Local reactivity of metal overlayers: {Density} functional theory calculations of {Pd} on {Au}}, | |
| volume = {67}, | |
| shorttitle = {Local reactivity of metal overlayers}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.67.033409}, | |
| doi = {10.1103/PhysRevB.67.033409}, | |
| abstract = {The local reactivity of Pd overlayers supported by Au has been studied by calculating atomic hydrogen and CO adsorption energies as a microscopic probe. The calculations are based on density functional theory within the generalized gradient approximation. The binding energies show a maximum on two Pd layers on Au, both for the (100) and (111) surfaces. We have furthermore analyzed local trends by considering different adsorption sites on the Pd overlayers. The results can be rationalized within the d-band model if also second-nearest-neighbor interactions and bond-length effects are taken into account.}, | |
| number = {3}, | |
| urldate = {2015-09-29}, | |
| journal = {Physical Review B}, | |
| author = {Roudgar, Ata and Groß, Axel}, | |
| month = jan, | |
| year = {2003}, | |
| pages = {033409}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RX93IR77/PhysRevB.67.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/576R46TH/Roudgar and Groß - 2003 - Local reactivity of metal overlayers Density func.pdf:application/pdf} | |
| } | |
| @article{molenbroek_nano-particles_2009, | |
| title = {Nano-{Particles} in {Heterogeneous} {Catalysis}}, | |
| volume = {52}, | |
| issn = {1022-5528, 1572-9028}, | |
| url = {http://link.springer.com/article/10.1007/s11244-009-9314-1}, | |
| doi = {10.1007/s11244-009-9314-1}, | |
| abstract = {The introduction of in situ techniques has had a vast impact on research and development in the area of heterogeneous catalysis as emphasized in many reviews and monographs. Recently, the number of in situ techniques that can give information at the atomic scale has increased significantly and new possibilities exist for making the measurements under industrially relevant conditions. In order to fully exploit the results from the in situ and operando studies, it has also become increasingly gainful to combine the experimental studies with theoretical methodologies based on, for example, Density Functional Theory (DFT). This has allowed one to extract more detailed atomic-scale information from the measurements and it has also allowed the establishment of detailed structure-activity relationships. Furthermore, the interplay between in situ techniques and theory has helped bridging the pressure gap such that in situ information obtained at conditions far from industrial ones may be used in a more relevant manner. Here, we will illustrate how microscopy-, spectroscopy- and X-ray-based techniques in combination with experimental and theoretical surface science methods can aid industrial catalyst developments. We will do this by presenting examples of our current understanding and latest developments in the areas of heterogeneous nano-particle catalysts for methanol synthesis, steam reforming and hydrotreating.}, | |
| language = {en}, | |
| number = {10}, | |
| urldate = {2015-03-03}, | |
| journal = {Topics in Catalysis}, | |
| author = {Molenbroek, Alfons M. and Helveg, Stig and Topsøe, Henrik and Clausen, Bjerne S.}, | |
| month = jun, | |
| year = {2009}, | |
| keywords = {Catalysis, Characterization and Evaluation of Materials, Heterogeneous catalysis, Industrial Chemistry/Chemical Engineering, In situ characterization techniques, Nano-particles, Pharmacy, Physical chemistry}, | |
| pages = {1303--1311}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JM3XJU97/Molenbroek et al. - 2009 - Nano-Particles in Heterogeneous Catalysis.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Q5VA2T7T/10.html:text/html} | |
| } | |
| @article{falsig_trends_2007, | |
| title = {Trends in catalytic {NO} decomposition over transition metal surfaces}, | |
| volume = {45}, | |
| issn = {1022-5528, 1572-9028}, | |
| url = {http://link.springer.com/article/10.1007/s11244-007-0250-7}, | |
| doi = {10.1007/s11244-007-0250-7}, | |
| abstract = {The formation of NOx from combustion of fossil and renewable fuels continues to be a dominant environmental issue. We take one step towards rationalizing trends in catalytic activity of transition metal catalysts for NO decomposition by combining microkinetic modelling with density functional theory calculations. We show specifically why the key problem in using transition metal surfaces to catalyze direct NO decomposition is their significant relative overbinding of atomic oxygen compared to atomic nitrogen.}, | |
| language = {en}, | |
| number = {1-4}, | |
| urldate = {2016-01-07}, | |
| journal = {Topics in Catalysis}, | |
| author = {Falsig, Hanne and Bligaard, Thomas and Rass-Hansen, Jeppe and Kustov, Arkady L. and Christensen, Claus H. and Nørskov, Jens K.}, | |
| month = aug, | |
| year = {2007}, | |
| keywords = {Catalysis, Characterization and Evaluation of Materials, Decomposition, Industrial Chemistry/Chemical Engineering, microkinetic, NO, NOx, Pharmacy, Physical chemistry, trends, volcano}, | |
| pages = {117--120}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/T5B4ARSU/s11244-007-0250-7.html:text/html} | |
| } | |
| @article{zhang_accuracy_2007, | |
| title = {Accuracy of first-principles lateral interactions: {Oxygen} at {Pd}(100)}, | |
| volume = {75}, | |
| shorttitle = {Accuracy of first-principles lateral interactions}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.75.235406}, | |
| doi = {10.1103/PhysRevB.75.235406}, | |
| abstract = {We employ a first-principles lattice-gas Hamiltonian (LGH) approach to determine the lateral interactions between O atoms adsorbed on the Pd(100) surface. With these interactions, we obtain an ordering behavior at low coverage that is in quantitative agreement with experimental data. Uncertainties in the approach arise from the finite LGH expansion and from the approximate exchange-correlation (xc) functional underlying the employed density-functional theory energetics. We carefully scrutinize these uncertainties and conclude that they primarily affect the on-site energy, which rationalizes the agreement with the experimental critical temperatures for the order-disorder transition. We also investigate the validity of the frequently applied assumption that the ordering energies can be represented by a sum of pair terms. Restricting our LGH expansion to just pairwise lateral interactions, we find that this results in effective interactions which contain spurious contributions that are of equal size, if not larger than any of the uncertainties, e.g., due to the approximate xc functional.}, | |
| number = {23}, | |
| urldate = {2010-12-19}, | |
| journal = {Physical Review B}, | |
| author = {Zhang, Yongsheng and Blum, Volker and Reuter, Karsten}, | |
| month = jun, | |
| year = {2007}, | |
| pages = {235406}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Z9VA9PZT/Zhang et al. - 2007 - Accuracy of first-principles lateral interactions.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EZ875394/e235406.html:text/html} | |
| } | |
| @article{fernandes_reduction_2014, | |
| title = {Reduction behavior of oxidized {Pd}(100) and {Pd}75Ag25(100) surfaces using {CO}}, | |
| volume = {621}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602813003154}, | |
| doi = {10.1016/j.susc.2013.10.018}, | |
| abstract = {The reduction of the 5 × 5 R 27 ° surface oxide on Pd(100) and Pd75Ag25(100) surfaces by CO has been investigated by high-resolution X-ray photoelectron spectroscopy in combination with kinetic analysis using the Avrami–Erofeev theory. For both surfaces we observed faster reduction with increasing temperature. Kinetic analysis indicates that the reduction process is phase boundary controlled for Pd(100) in the temperature range investigated, from 30 °C to 120 °C. On Pd75Ag25(100) the surface oxide reduction is significantly slower compared to Pd(100). Also in this case, a phase boundary controlled reduction of the surface oxide is observed at temperatures of 120 °C and above, while at T ≤ 70 °C the reduction is found to be diffusion limited. Density functional theory calculations show that the presence of silver in the outermost surface layer significantly increases the CO diffusion barriers on the reduced areas, supporting a diffusion limited reduction process for Pd75Ag25(100) at lower temperatures.}, | |
| urldate = {2013-12-25}, | |
| journal = {Surface Science}, | |
| author = {Fernandes, V. R. and Gustafson, J. and Svenum, I. -H. and Farstad, M. H. and Walle, L. E. and Blomberg, S. and Lundgren, E. and Borg, A.}, | |
| month = mar, | |
| year = {2014}, | |
| keywords = {Avrami kinetics, Density functional theory, Pd75Ag25(100), Pd(100), Photoelectron spectroscopy, Surface oxide reduction}, | |
| pages = {31--39} | |
| } | |
| @article{wentzcovitch_energy_1992, | |
| title = {Energy versus free-energy conservation in first-principles molecular dynamics}, | |
| volume = {45}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.45.11372}, | |
| doi = {10.1103/PhysRevB.45.11372}, | |
| abstract = {In applying first-principles molecular dynamics to metals, a fictitious temperature is usefully assigned to the electronic (Fermi-Dirac) occupation functions. This avoids instabilities associated with fluctuations in these occupations during the minimization of the energy density functional. Because these occupations vary with the ionic motion, they give rise to an extra contribution in addition to the usual Hellmann-Feynman forces. If this extra force is omitted, energy is not conserved. We point out, however, that ionic kinetic energy plus electronic free energy is conserved, and argue that this yields a sensible and realistic conservative dynamics.}, | |
| number = {19}, | |
| urldate = {2011-03-21}, | |
| journal = {Physical Review B}, | |
| author = {Wentzcovitch, Renata M. and Martins, José Luís and Allen, Philip B.}, | |
| month = may, | |
| year = {1992}, | |
| pages = {11372}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IQDSUV8X/Wentzcovitch et al. - 1992 - Energy versus free-energy conservation in first-pr.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WZ4IGUAX/p11372_1.html:text/html} | |
| } | |
| @article{carrero_critical_2014, | |
| title = {Critical {Literature} {Review} of the {Kinetics} for the {Oxidative} {Dehydrogenation} of {Propane} over {Well}-{Defined} {Supported} {Vanadium} {Oxide} {Catalysts}}, | |
| volume = {4}, | |
| url = {http://dx.doi.org/10.1021/cs5003417}, | |
| doi = {10.1021/cs5003417}, | |
| abstract = {Producing propene by the oxidative dehydrogenation of propane (ODH) has become an attractive and feasible route for bridging the propene production-demand gap, either as a complementary route of the existing oil-based processes or as a new alternative from propane separated from natural gas. The industrial application of propane ODH has not succeeded so far due to low propene yields. Therefore, propane ODH has been extensively investigated in recent decades using different catalysts and reaction conditions. Although several important aspects have been discussed in previous reviews (e.g., supported vanadium oxide catalysts, bulk catalysts, productivity toward propene, etc.), other relevant aspects have not been addressed (e.g., support effects, loading effects, vanadia precursor or catalyst synthesis methods, surface impurities, structure?reactivity relationships, etc.). In this review, we endeavor to cover the majority of the publications with an emphasis on the following: (1) catalyst synthesis: to focus on the influence of synthesis methods on the final vanadium oxide surface species, (2) catalyst characterization: to identify the molecular structures of the supported vanadium oxide species as well as the oxide support surface physical and chemical characteristics, (3) kinetics: to understand how reaction rates depend on variables such as concentration of gas-phase reactants and temperature, (4) structure?activity relationship: to examine the influence of the concentration as well as molecular structures of the surface vanadium oxide species on the reaction kinetics, and (5) reaction mechanism: to use the structure?activity relationships as well as kinetic studies plus theoretical calculations to corroborate and/or propose reaction pathways that account for the overall ODP reaction mechanism.}, | |
| number = {10}, | |
| urldate = {2015-03-04}, | |
| journal = {ACS Catalysis}, | |
| author = {Carrero, C. A. and Schloegl, R. and Wachs, I. E. and Schomaecker, R.}, | |
| month = oct, | |
| year = {2014}, | |
| pages = {3357--3380}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/M7UHD82H/Carrero et al. - 2014 - Critical Literature Review of the Kinetics for the.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JG7C4FI4/cs5003417.html:text/html} | |
| } | |
| @article{bos_kinetic_2004, | |
| title = {A kinetic {Monte} {Carlo} method for the simulation of massive phase transformations}, | |
| volume = {52}, | |
| issn = {1359-6454}, | |
| url = {http://www.sciencedirect.com/science/article/B6TW8-4C9YXS9-3/2/bbf7878d41ce61a82327257081a4175c}, | |
| doi = {10.1016/j.actamat.2004.04.008}, | |
| abstract = {A multi-lattice kinetic Monte Carlo method has been developed for the atomistic simulation of massive phase transformations. Beside sites on the crystal lattices of the parent and product phase, randomly placed sites are incorporated as possible positions. These random sites allow the atoms to take favourable intermediate positions, essential for a realistic description of transformation interfaces. The transformation from fcc to bcc starting from a flat interface with the fcc(1 1 1)//bcc(1 1 0) and fcc[1 1 ]//bcc[0 0 ] orientation in a single component system has been simulated. Growth occurs in two different modes depending on the chosen values of the bond energies. For larger fcc-bcc energy differences, continuous growth is observed with a rough transformation front. For smaller energy differences, plane-by-plane growth is observed. In this growth mode two-dimensional nucleation is required in the next fcc plane after completion of the transformation of the previous fcc plane.}, | |
| number = {12}, | |
| urldate = {2010-04-01}, | |
| journal = {Acta Materialia}, | |
| author = {Bos, C. and Sommer, F. and Mittemeijer, E. J.}, | |
| month = jul, | |
| year = {2004}, | |
| keywords = {Austenite-ferrite transformation, Massive transformation, Monte Carlo techniques, Transformation kinetics}, | |
| pages = {3545--3554} | |
| } | |
| @article{reuter_impact_2006, | |
| title = {Impact de la pression et de l'état du matériau sur la réactivité : oxydation de {CO} avec des catalyseurs de "ruthénium"{Insight} into a {Pressure} and {Materials} {Gap}: {CO} {Oxidation} at "{Ruthenium}" {Catalysts}}, | |
| volume = {61}, | |
| shorttitle = {Impact de la pression et de l'état du matériau sur la réactivité}, | |
| doi = {10.2516/ogst:2006027a}, | |
| number = {4}, | |
| journal = {Oil \& Gas Science and Technology - Revue de l'IFP}, | |
| author = {Reuter, K.}, | |
| year = {2006}, | |
| pages = {7} | |
| } | |
| @article{soon_oxygen_2006, | |
| title = {Oxygen adsorption and stability of surface oxides on \${\textbackslash}mathrm\{{Cu}\}(111)\$: {A} first-principles investigation}, | |
| volume = {73}, | |
| shorttitle = {Oxygen adsorption and stability of surface oxides on \${\textbackslash}mathrm\{{Cu}\}(111)\$}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.73.165424}, | |
| doi = {10.1103/PhysRevB.73.165424}, | |
| abstract = {As a first step towards gaining microscopic understanding of copper-based catalysts, e.g., for the low-temperature water-gas shift reaction and methanol oxidation reactions, we present density-functional theory calculations investigating the chemisorption of oxygen, and the stability of surface oxides on Cu(111). We report atomic geometries, binding energies, and electronic properties for a wide range of oxygen coverages, in addition to the properties of bulk copper oxide. Through calculation of the Gibbs free energy, taking into account the temperature and pressure via the oxygen chemical potential, we obtain the (p,T) phase diagram of O∕Cu(111). Our results show that for the conditions typical of technical catalysis the bulk oxide is thermodynamically most stable. If, however, formation of this fully oxidized surface is prevented due to a kinetic hindering, a thin surface-oxide structure is found to be energetically preferred compared to chemisorbed oxygen on the surface, even at very low coverage. Similarly to the late 4d transition metals (Ru, Rh, Pd, Ag), sub-surface oxygen is found to be energetically unfavorable.}, | |
| number = {16}, | |
| urldate = {2015-04-14}, | |
| journal = {Physical Review B}, | |
| author = {Soon, Aloysius and Todorova, Mira and Delley, Bernard and Stampfl, Catherine}, | |
| month = apr, | |
| year = {2006}, | |
| pages = {165424}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SF3XAHN9/PhysRevB.73.html:text/html} | |
| } | |
| @article{kamenev_many-body_2004, | |
| title = {Many-body theory of non-equilibrium systems}, | |
| url = {http://arxiv.org/abs/cond-mat/0412296}, | |
| abstract = {Lectures notes for 2004 Les Houches Summer School on "Nanoscopic Quantum Transport". These lectures contain an introduction to Keldysh formalism for interacting bosonic and fermionic systems, presented in the functional integral framework. Covered topics include: kinetic theory, relation to classical techniques (such as Martin--Siggia--Rose and Fokker--Planck), non--linear sigma model for disordered fermions, etc.}, | |
| urldate = {2009-05-26}, | |
| journal = {cond-mat/0412296}, | |
| author = {Kamenev, Alex}, | |
| month = dec, | |
| year = {2004}, | |
| keywords = {Condensed Matter - Disordered Systems and Neural Networks, Condensed Matter - Mesoscale and Nanoscale Physics}, | |
| file = {arXiv.org Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IBGJWRKJ/0412296.html:text/html} | |
| } | |
| @article{gordon_approximate_1312, | |
| title = {An approximate formula for the intermolecular {Pauli} repulsion between closed shell molecules}, | |
| volume = {December 10}, | |
| issn = {0026-8976}, | |
| doi = {10.1080/002689796173200}, | |
| journal = {Molecular Physics}, | |
| author = {GORDON, JAN H. JENSEN MARK S.}, | |
| year = {1312}, | |
| pages = {1313--1325}, | |
| file = {An approximate formula for the intermolecular Pauli repulsion between closed shell molecules - ResearchGate:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3TXNEED8/233242715_An_approximate_formula_for_the_intermolecular_Pauli_repulsion_between_closed_shell_mo.html:text/html} | |
| } | |
| @article{bogicevic_nature_2000, | |
| title = {Nature, {Strength}, and {Consequences} of {Indirect} {Adsorbate} {Interactions} on {Metals}}, | |
| volume = {85}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.85.1910}, | |
| doi = {10.1103/PhysRevLett.85.1910}, | |
| abstract = {Atoms and molecules adsorbed on metals affect each other indirectly even over considerable distances. Via systematic density-functional calculations, we establish the nature and strength of such interactions, and explain for what adsorbate systems they critically affect important materials properties. This is verified in kinetic Monte Carlo simulations of epitaxial growth, which help rationalize a number of recent experimental reports on anomalously low diffusion prefactors.}, | |
| number = {9}, | |
| urldate = {2015-01-19}, | |
| journal = {Physical Review Letters}, | |
| author = {Bogicevic, A. and Ovesson, S. and Hyldgaard, P. and Lundqvist, B. I. and Brune, H. and Jennison, D. R.}, | |
| month = aug, | |
| year = {2000}, | |
| pages = {1910--1913} | |
| } | |
| @article{haas_construction_2011, | |
| title = {Construction of an optimal {GGA} functional for molecules and solids}, | |
| volume = {83}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.83.205117}, | |
| doi = {10.1103/PhysRevB.83.205117}, | |
| abstract = {The specialized exchange-correlation functionals of Wu and Cohen [Phys. Rev. B 73, 235116 (2006)] (WC) and Hammer et al. [Phys. Rev. B 59, 7413 (1999)] [revised Perdew, Burke, and Ernzerhof (RPBE)] yield good results for either the lattice constants of solids or the atomization energies of molecules, respectively, but are rather poor for the opposite quantity. By combining the WC and RPBE functionals, we construct a functional that performs equally well for both molecules and solids. Our proposed functional, which is still in the form of the simple generalized gradient approximation, can thus be applied efficiently to systems that involve both finite and infinite systems, a case that is crucial, for example, in heterogeneous catalysis studies. Therefore, the chemisorption of CO on transition-metal surfaces was considered, and it is shown that our functional gives improved results.}, | |
| number = {20}, | |
| urldate = {2015-01-05}, | |
| journal = {Physical Review B}, | |
| author = {Haas, Philipp and Tran, Fabien and Blaha, Peter and Schwarz, Karlheinz}, | |
| month = may, | |
| year = {2011}, | |
| pages = {205117}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/NGWQGHTZ/PhysRevB.83.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UEHGW6BV/Haas et al. - 2011 - Construction of an optimal GGA functional for mole.pdf:application/pdf} | |
| } | |
| @article{salciccioli_review_2011-1, | |
| title = {A review of multiscale modeling of metal-catalyzed reactions: {Mechanism} development for complexity and emergent behavior}, | |
| volume = {66}, | |
| issn = {0009-2509}, | |
| shorttitle = {A review of multiscale modeling of metal-catalyzed reactions}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S000925091100368X}, | |
| doi = {10.1016/j.ces.2011.05.050}, | |
| abstract = {We review and provide a perspective on multiscale modeling of catalytic reactions with emphasis on mechanism development and application to complex and emergent systems. We start with an overview of length and time scales, objectives, and challenges in first-principles modeling of reactive systems. Subsequently, we review various methods that ensure thermodynamic consistency of mean-field microkinetic models. Next, we describe estimation of reaction rate constants via quantum mechanical and statistical–mechanical methods as well as semi-empirical methods. Among the latter, we discuss the bond-order conservation method for thermochemistry and activation energy estimation. In addition, we review the newly developed group-additivity method on adsorbate/metal systems and linear free energy or Brønsted–Evans–Polanyi (BEP) relations, and their parameterization using DFT calculations to generate databases of activation energies and reaction free energies. Linear scaling relations, which can enable transfer of reaction energetics among metals, are discussed. Computation-driven catalyst design is reviewed and a new platform for discovery of materials with emergent behavior is introduced. The effect of parameter uncertainty on catalyst design is discussed; it is shown that adsorbate–adsorbate interactions can profoundly impact materials design. Spatiotemporal averaging of microscopic events via the kinetic Monte Carlo method for realistic reaction mechanisms is discussed as an alternative to mean-field modeling. A hierarchical multiscale modeling strategy is proposed as a means of addressing (some of) the complexity of catalytic reactions. Structure-based microkinetic modeling is next reviewed to account for nanoparticle size and shape effects and structure sensitivity of catalytic reactions. It is hypothesized that catalysts with multiple sites of comparable activity can exhibit structure sensitivity that depends strongly on operating conditions. It is shown that two descriptor models are necessary to describe the thermochemistry of adsorbates on nanoparticles. Multiscale and accelerated methods for computing free energies in solution, while accounting explicitly for solvent effects in catalytic reactions, are briefly touched upon with the acid catalyzed dehydration of fructose in water as an example. The above methods are illustrated with several reactions, such as the CO oxidation on Au; the hydrogenation of ethylene and hydrogenolysis of ethane on Pt; the glycerol decomposition to syngas on Pt-based materials; the NH3 decomposition on single metals and bimetallics; and the dehydration of fructose in water. Finally, we provide a summary and outlook.}, | |
| number = {19}, | |
| urldate = {2013-11-27}, | |
| journal = {Chemical Engineering Science}, | |
| author = {Salciccioli, M. and Stamatakis, M. and Caratzoulas, S. and Vlachos, D.G.}, | |
| month = oct, | |
| year = {2011}, | |
| keywords = {Catalysis, Catalyst design, Chemical reactors, kinetics, Microkinetic modeling, Multiscale modeling}, | |
| pages = {4319--4355} | |
| } | |
| @article{jin_experimental_2014, | |
| title = {An experimental and modeling/simulation-based evaluation of the efficiency and operational performance characteristics of an integrated, membrane-free, neutral {pH} solar-driven water-splitting system}, | |
| volume = {7}, | |
| issn = {1754-5706}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2014/ee/c4ee01824a}, | |
| doi = {10.1039/C4EE01824A}, | |
| abstract = {The efficiency limits, gas-crossover behavior, formation of local pH gradients near the electrode surfaces, and safety characteristics have been evaluated experimentally as well as by use of multi-physics modeling and simulation methods for an integrated solar-driven water-splitting system that operates with bulk electrolyte solutions buffered at near-neutral pH. The integrated membrane-free system utilized a triple-junction amorphous hydrogenated Si (a-Si:H) cell as the light absorber, Pt and cobalt phosphate (Co–Pi) as electrocatalysts for the hydrogen-evolution reaction (HER) and oxygen-evolution reaction (OER), respectively, and a bulk aqueous solution buffered at pH = 9.2 by 1.0 M of boric acid/borate as an electrolyte. Although the solar-to-electrical efficiency of the stand-alone triple-junction a-Si:H photovoltaic cell was 7.7\%, the solar-to-hydrogen (STH) conversion efficiency for the integrated membrane-free water-splitting system was limited under steady-state operation to 3.2\%, and the formation of pH gradients near the electrode surfaces accounted for the largest voltage loss. The membrane-free system exhibited negligible product-recombination loss while operating at current densities near 3.0 mA cm−2, but exhibited significant crossover of products (up to 40\% H2 in the O2 chamber), indicating that the system was not intrinsically safe. A system that contained a membrane to minimize the gas crossover, but which was otherwise identical to the membrane-free system, yielded very low energy-conversion efficiencies at steady state, due to low transference numbers for protons across the membranes resulting in electrodialysis of the solution and the consequent formation of large concentration gradients of both protons and buffer counterions near the electrode surfaces. The modeling and simulation results showed that despite the addition of 1.0 M of buffering agent to the bulk of the solution, during operation significant pH gradients developed near the surfaces of the electrodes. Hence, although the bulk electrolyte was buffered to near-neutral pH, the electrode surfaces and electrocatalysts experienced local environments under steady-state operation that were either highly acidic or highly alkaline in nature, changing the chemical form of the electrocatalysts and exposing the electrodes to potentially corrosive local pH conditions. In addition to significant pH gradients, the STH conversion efficiency of both types of systems was limited by the mass transport of ionic species to the electrode surfaces. Even at operating current densities of {\textless}3 mA cm−2, the voltage drops due to these pH gradients exceeded the combined electrocatalyst overpotentials for the hydrogen- and oxygen-evolution reactions at current densities of 10 mA cm−2. Hence, such near-neutral pH solar-driven water-splitting systems were both fundamentally limited in efficiency and/or co-evolved explosive mixtures of H2(g) and O2(g) in the presence of active catalysts for the recombination of H2(g) and O2(g).}, | |
| language = {en}, | |
| number = {10}, | |
| urldate = {2015-05-05}, | |
| journal = {Energy \& Environmental Science}, | |
| author = {Jin, Jian and Walczak, Karl and Singh, Meenesh R. and Karp, Chris and Lewis, Nathan S. and Xiang, Chengxiang}, | |
| month = sep, | |
| year = {2014}, | |
| pages = {3371--3380}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6IZ5EZX3/Jin et al. - 2014 - An experimental and modelingsimulation-based eval.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WV7W4639/C4EE01824A.html:text/html} | |
| } | |
| @article{liu_chemical_2006, | |
| title = {Chemical diffusion of {CO} in mixed {CO}+{O} adlayers and reaction-front propagation in {CO} oxidation on {Pd}(100)}, | |
| volume = {125}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v125/i5/p054709/s1&Agg=doi}, | |
| doi = {10.1063/1.2221690}, | |
| number = {5}, | |
| urldate = {2011-06-01}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Liu, Da-Jiang and Evans, J. W.}, | |
| year = {2006}, | |
| pages = {054709} | |
| } | |
| @article{wang_possibility_2015, | |
| title = {Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces}, | |
| volume = {6}, | |
| issn = {2041-6539}, | |
| shorttitle = {Possibility of designing catalysts beyond the traditional volcano curve}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2015/sc/c5sc01732g}, | |
| doi = {10.1039/C5SC01732G}, | |
| abstract = {The current theory of catalyst activity in heterogeneous catalysis is mainly obtained from the study of catalysts with mono-phases, while most catalysts in real systems consist of multi-phases, the understanding of which is far short of chemists' expectation. Density functional theory (DFT) and micro-kinetics simulations are used to investigate the activities of six mono-phase and nine bi-phase catalysts, using CO hydrogenation that is arguably the most typical reaction in heterogeneous catalysis. Excellent activities that are beyond the activity peak of traditional mono-phase volcano curves are found on some bi-phase surfaces. By analyzing these results, a new framework to understand the unexpected activities of bi-phase surfaces is proposed. Based on the framework, several principles for the design of multi-phase catalysts are suggested. The theoretical framework extends the traditional catalysis theory to understand more complex systems.}, | |
| language = {en}, | |
| number = {10}, | |
| urldate = {2015-11-21}, | |
| journal = {Chemical Science}, | |
| author = {Wang, Ziyun and Wang, Hai-Feng and Hu, P.}, | |
| month = sep, | |
| year = {2015}, | |
| pages = {5703--5711}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DKHH57GE/Wang et al. - 2015 - Possibility of designing catalysts beyond the trad.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/99I5HTR5/C5SC01732G.html:text/html} | |
| } | |
| @article{weizsacker_zur_1935, | |
| title = {Zur {Theorie} der {Kernmassen}}, | |
| volume = {96}, | |
| issn = {0044-3328}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1007/BF01337700}, | |
| doi = {10.1007/BF01337700}, | |
| language = {de}, | |
| number = {7-8}, | |
| urldate = {2014-05-02}, | |
| journal = {Zeitschrift für Physik}, | |
| author = {Weizsäcker, C. F. v}, | |
| month = jul, | |
| year = {1935}, | |
| keywords = {Elementary Particles and Nuclei, Nuclear Fusion, Nuclear Physics, Heavy Ions, Hadrons}, | |
| pages = {431--458} | |
| } | |
| @article{holmstrom_interaction_1986, | |
| title = {The interaction of a dipole with a metal surface}, | |
| volume = {173}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602886901925}, | |
| doi = {10.1016/0039-6028(86)90192-5}, | |
| abstract = {The self-consistent electronic structure of a dipole with a jellium surface has been calculated within the local-density approximation. Strong differences in the screening properties for dipoles of differing orientations manifest themselves as asymmetries in both adsorption energy and induced dipole moment. The breakdown of the far-field approximation is reviewed and the relevance of the results on recent models concerning the metal-electrolyte interface discussed.}, | |
| number = {2–3}, | |
| urldate = {2015-02-13}, | |
| journal = {Surface Science}, | |
| author = {Holmström, S. and Holloway, S.}, | |
| month = aug, | |
| year = {1986}, | |
| pages = {L647--L654}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ASE45QR4/Holmström and Holloway - 1986 - The interaction of a dipole with a metal surface.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/G4BKH33V/0039602886901925.html:text/html} | |
| } | |
| @article{taylor_theory_1925, | |
| title = {A {Theory} of the {Catalytic} {Surface}}, | |
| volume = {108}, | |
| issn = {1364-5021, 1471-2946}, | |
| url = {http://rspa.royalsocietypublishing.org/content/108/745/105}, | |
| doi = {10.1098/rspa.1925.0061}, | |
| language = {en}, | |
| number = {745}, | |
| urldate = {2014-06-06}, | |
| journal = {Proceedings of the Royal Society of London. Series A}, | |
| author = {Taylor, Hugh Stott}, | |
| month = may, | |
| year = {1925}, | |
| pages = {105--111} | |
| } | |
| @article{_wiley_????, | |
| title = {Wiley {Online} {Library}: {Not} {Found}}, | |
| shorttitle = {Wiley {Online} {Library}}, | |
| url = {http://onlinelibrary.wiley.com/enhanced/doi/10.1002/adma.201304676/abstract?wol1URL=/doi/10.1002/adma.201304676/abstract}, | |
| urldate = {2015-11-23}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3GSMSVQW/abstract.html:text/html} | |
| } | |
| @article{doll_monte-carlo/molecular_1983-1, | |
| title = {A monte-carlo/molecular dynamics study of the diffusional recombination kinetics of {C}(a) + {O}(a) --{\textgreater} {CO}(g) on {Pt}(111)}, | |
| volume = {134}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-46T37KX-KH/2/37d4628075307d619e9548de1b8b7fba}, | |
| doi = {10.1016/0039-6028(83)90073-0}, | |
| abstract = {The diffusion constants for C and O adsorbates on Pt(111) surfaces have been calculated with Monte-Carlo/Molecular Dynamics techniques. The diffusion constants are determined to be DC(T)=(3.4 × 10-3e)cm2s-1 for carbon and DO(T) = (1.5×10-3 e) cm2 s-1 for oxygen. Using a recently developed diffusion model for surface recombination kinetics an approximate upper bound to the recombination rate constant of C and O on Pt(111) to produce CO(g) is found to be (9.4×10-3 e) cm2 s-1.}, | |
| number = {3}, | |
| urldate = {2009-05-23}, | |
| journal = {Surface Science}, | |
| author = {Doll, Jimmie D. and Freeman, David L.}, | |
| month = dec, | |
| year = {1983}, | |
| pages = {769--776}, | |
| file = {ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/APJBBSP5/science.html:text/html} | |
| } | |
| @article{norskov_density_2011, | |
| title = {Density functional theory in surface chemistry and catalysis}, | |
| volume = {108}, | |
| issn = {0027-8424, 1091-6490}, | |
| url = {http://www.pnas.org.eaccess.ub.tum.de/content/108/3/937}, | |
| doi = {10.1073/pnas.1006652108}, | |
| abstract = {Recent advances in the understanding of reactivity trends for chemistry at transition-metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. The current status of the field is discussed with an emphasis on the role of coupling theory and experiment and future challenges.}, | |
| language = {en}, | |
| number = {3}, | |
| urldate = {2013-11-27}, | |
| journal = {Proceedings of the National Academy of Sciences}, | |
| author = {Nørskov, Jens K. and Abild-Pedersen, Frank and Studt, Felix and Bligaard, Thomas}, | |
| month = jan, | |
| year = {2011}, | |
| pmid = {21220337}, | |
| pages = {937--943} | |
| } | |
| @article{stoll_survival_2007, | |
| title = {Survival of inlays and partial crowns made of {IPS} empress after a 10-year observation period and in relation to various treatment parameters}, | |
| volume = {32}, | |
| doi = {10.2341/07-13}, | |
| abstract = {This study evaluated the long-term survival of inlays and partial crowns made of IPS Empress. For this purpose, the patient data of a prospective study were examined in retrospect and statistically evaluated. Materials and methods: All of the inlays and partial crowns fabricated of IPS-Empress within the Department of Operative Dentistry at the School of Dental Medicine of Philipps University, Marburg, Germany were systematically recorded in a database between 1991 and 2001. The corresponding patient files were revised at the end of 2001. The information gathered in this way was used to evaluate the survival of the restorations using the method described by Kaplan and Meyer.(1) Results: A total of n=1624 restorations were fabricated of IPS-Empress within the observation period. During this time, n=53 failures were recorded. The remaining restorations were observed for a mean period of 18.77 months. The failures were mainly attributed to fractures, endodontic problems and cementation errors.}, | |
| number = {6}, | |
| journal = {Operative Dentistry}, | |
| author = {Stoll, R. and Cappel, I. and Jablonski-Momeni, A. and Pieper, K. and Stachniss, V.}, | |
| month = dec, | |
| year = {2007}, | |
| note = {WOS:000250821600006}, | |
| pages = {556--563} | |
| } | |
| @article{ruzsinszky_meta-gga_2012, | |
| title = {A meta-{GGA} {Made} {Free} of the {Order} of {Limits} {Anomaly}}, | |
| volume = {8}, | |
| issn = {1549-9618}, | |
| url = {http://dx.doi.org/10.1021/ct300269u}, | |
| doi = {10.1021/ct300269u}, | |
| abstract = {We have improved the revised Tao?Perdew?Staroverov?Scuseria (revTPSS) meta-generalized gradient approximation (GGA) in order to remove the order of limits anomaly in its exchange energy. The revTPSS meta-GGA recovers the second-order gradient expansion for a wide range of densities and therefore provides excellent atomization energies and lattice constants. For other properties of materials, however, even the revTPSS does not give the desired accuracy. The revTPSS does not perform as well as expected for the energy differences between different geometries for the same molecular formula and for the related nonbarrier height chemical reaction energies. The same order of limits problem might lead to inaccurate energy differences between different crystal structures and to inaccurate cohesive energies of insulating solids. Here we show a possible way to remove the order of limits anomaly with a weighted difference of the revTPSS exchange between the slowly varying and iso-orbitals (one- or two-electron) limits. We show that the new regularized (regTPSS) gives atomization energies comparable to revTPSS and preserves the accurate lattice constants as well. For other properties, the regTPSS gives at least the same performance as the revTPSS or TPSS meta-GGAs.}, | |
| number = {6}, | |
| urldate = {2014-06-17}, | |
| journal = {Journal of Chemical Theory and Computation}, | |
| author = {Ruzsinszky, Adrienn and Sun, Jianwei and Xiao, Bing and Csonka, Gábor I.}, | |
| month = jun, | |
| year = {2012}, | |
| pages = {2078--2087} | |
| } | |
| @article{stierle_surface_2005, | |
| title = {A surface x-ray study of the structure and morphology of the oxidized {Pd}(001) surface}, | |
| volume = {122}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v122/i4/p044706/s1&Agg=doi}, | |
| doi = {10.1063/1.1834491}, | |
| number = {4}, | |
| urldate = {2010-04-26}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Stierle, A. and Kasper, N. and Dosch, H. and Lundgren, E. and Gustafson, J. and Mikkelsen, A. and Andersen, J. N.}, | |
| year = {2005}, | |
| pages = {044706} | |
| } | |
| @article{venugopal_water-gas_2003, | |
| title = {The {Water}-{Gas} {Shift} {Reaction} {Over} {Au}-{Based}, {Bimetallic} {Catalysts}. {The} {Au}-{M} ({M}={Ag}, {Bi}, {Co}, {Cu}, {Mn}, {Ni}, {Pb}, {Ru}, {Sn}, {Tl}) on {Iron}({III}) {Oxide} {System}}, | |
| volume = {90}, | |
| issn = {1011-372X, 1572-879X}, | |
| url = {http://link.springer.com/article/10.1023/A%3A1025872411739}, | |
| doi = {10.1023/A:1025872411739}, | |
| abstract = {The bimetallic Au-M/Fe2O3 catalysts were prepared by deposition coprecipitation method with Au/M atomic ratio of 1. All the catalysts were measured for WGS reaction and characterized by TPR/TPO studies. Ruthenium- and nickel-modified catalysts showed higher WGS activities compared to the other systems including unmodified Au/Fe2O3 at low temperature (100 °C). At higher temperature (240 °C), ruthenium-, nickel-, bismuth-, lead-, copper-, silver-, thallium- and tin-modified catalysts were more active than unmodified Au/Fe2O3. Manganese- and cobalt-modified catalysts were less active than unmodified Au/Fe2O3. TPR analyses indicated a shift in reduction temperature in the bimetallic catalysts, suggesting a degree of interaction between gold and the second metal.}, | |
| language = {en}, | |
| number = {1-2}, | |
| urldate = {2015-10-15}, | |
| journal = {Catalysis Letters}, | |
| author = {Venugopal, Akula and Aluha, James and Scurrell, Mike S.}, | |
| month = sep, | |
| year = {2003}, | |
| keywords = {bismuth, Cobalt, copper, gold, Industrial Chemistry/Chemical Engineering, iron oxide, lead, manganese, nickel, Pharmacy, Physical chemistry, ruthenium, silver, thallium, tin, water-gas shift}, | |
| pages = {1--6} | |
| } | |
| @article{toyoshima_photoelectron_????, | |
| title = {Photoelectron spectroscopic study of {CO} and {NO} adsorption on {Pd}(100) surface under ambient pressure conditions}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602813001349}, | |
| doi = {10.1016/j.susc.2013.04.009}, | |
| abstract = {Abstract | |
| We report molecular CO and NO adsorption structures on Pd(100) single crystal surfaces under sub-Torr pressure conditions at room temperature. A combination of ambient pressure x-ray photoelectron spectroscopy and density functional theory based calculations indicates that CO molecules adsorb at 2-fold bridge sites with (2√2×√2)R45˚, (3√2×√2)R45˚ and (4√2×√2)R45˚ structures under the CO gas pressures at room temperature. Furthermore a higher-density adsorption structure is reversibly formed at 0.5 Torr CO, where all the CO molecules keep sitting on the bridge sites. In case of NO adsorption, at 10- 7 Torr, a (2√2×√2)R45˚ structure with occupying bridge sites is formed, which is the same as the case of CO. However, subsequent gas introduction up to 0.5 Torr causes additional site occupation of on-top sites. Furthermore NO molecules partially dissociate into atomic N and O species but they disappear from the surface due to further reaction with NO under ambient conditions.}, | |
| urldate = {2013-04-30}, | |
| journal = {Surface Science}, | |
| author = {Toyoshima, Ryo and Yoshida, Masaaki and Monya, Yuji and Suzuki, Kazuma and Amemiya, Kenta and Mase, Kazuhiko and Mun, Bongjin Simon and Kondoh, Hiroshi}, | |
| keywords = {Ambient-Pressure XPS, Carbon monoxide, DFT based calculations, Nitric oxide, Pd(100)} | |
| } | |
| @article{voter_extending_2002-1, | |
| title = {Extending the time scale in atomistic simulation of materials}, | |
| volume = {32}, | |
| issn = {1531-7331}, | |
| url = {http://cat.inist.fr/?aModele=afficheN&cpsidt=13860930}, | |
| language = {eng}, | |
| urldate = {2013-12-23}, | |
| journal = {Annual review of materials research}, | |
| author = {Voter, Arthur F. and Montalenti, Francesco and Germann, Timothy C.}, | |
| year = {2002}, | |
| keywords = {Atomic structure, Diffusion, Diffusion(transport), Echelle temps, Effet dimensionnel, Escala tiempo, Etude théorique, Loi échelle, Méthode dynamique moléculaire, Méthode Monte Carlo, Méthode réplique, Método réplica, molecular dynamics method, Monte Carlo methods, Replica method, Scaling laws, Size effect, Structure atomique, Theoretical study, Time scale}, | |
| pages = {321--346} | |
| } | |
| @article{chatterjee_overview_2007, | |
| title = {An overview of spatial microscopic and accelerated kinetic {Monte} {Carlo} methods}, | |
| volume = {14}, | |
| issn = {0928-1045}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=Refine&qid=8&SID=V2Dj8EMnbkBelc6NJG3&page=1&doc=10&colname=WOS}, | |
| doi = {10.1007/s10820-006-9042-9}, | |
| number = {2}, | |
| urldate = {2009-08-31}, | |
| journal = {Journal of Computer-Aided Materials Design}, | |
| author = {Chatterjee, Abhijit and Vlachos, Dionisios G.}, | |
| month = feb, | |
| year = {2007}, | |
| pages = {253--308}, | |
| annote = {The article points out, that the search and update problem is one, that can be viewed as an isolated problem. Check for good algorithms in Cormen: A "dependency graph" as well as a "connectivity matrix" are pointed out as structures to represent the neccessary update steps.} | |
| } | |
| @article{kahn_happiness_2016, | |
| title = {The {Happiness} {Code}}, | |
| issn = {0362-4331}, | |
| url = {http://www.nytimes.com/2016/01/17/magazine/the-happiness-code.html}, | |
| abstract = {A new approach to self-improvement is taking off in Silicon Valley: cold, hard rationality.}, | |
| urldate = {2016-01-15}, | |
| journal = {The New York Times}, | |
| author = {Kahn, Jennifer}, | |
| month = jan, | |
| year = {2016}, | |
| keywords = {Behavioral Economics, Center for Applied Rationality, Happiness, San Francisco Bay Area (Calif), Therapy and Rehabilitation} | |
| } | |
| @article{martyna_explicit_1996, | |
| title = {Explicit reversible integrators for extended systems dynamics}, | |
| volume = {87}, | |
| issn = {0026-8976}, | |
| url = {http://www.informaworld.com/10.1080/00268979600100761}, | |
| doi = {10.1080/00268979600100761}, | |
| number = {5}, | |
| urldate = {2010-07-19}, | |
| journal = {Molecular Physics: An International Journal at the Interface Between Chemistry and Physics}, | |
| author = {Martyna, Glenn J. and Tuckerman, Mark E. and Tobias, Douglas J. and Klein, Michael L.}, | |
| year = {1996}, | |
| pages = {1117} | |
| } | |
| @article{kara_off-lattice_2009, | |
| title = {Off-lattice self-learning kinetic {Monte} {Carlo}: application to 2D cluster diffusion on the fcc(111) surface}, | |
| volume = {21}, | |
| url = {http://stacks.iop.org/0953-8984/21/i=8/a=084213}, | |
| abstract = {We report developments of the kinetic Monte Carlo (KMC) method with improved accuracy and increased versatility for the description of atomic diffusivity on metal surfaces. The on-lattice constraint built into our recently proposed self-learning KMC (SLKMC) (Trushin et al 2005 Phys. Rev. B 72 115401) is released, leaving atoms free to occupy 'off-lattice' positions to accommodate several processes responsible for small-cluster diffusion, periphery atom motion and heteroepitaxial growth. This technique combines the ideas embedded in the SLKMC method with a new pattern-recognition scheme fitted to an off-lattice model in which relative atomic positions are used to characterize and store configurations. Application of a combination of the 'drag' and the repulsive bias potential (RBP) methods for saddle point searches allows the treatment of concerted cluster, and multiple- and single-atom, motions on an equal footing. This tandem approach has helped reveal several new atomic mechanisms which contribute to cluster migration. We present applications of this off-lattice SLKMC to the diffusion of 2D islands of Cu (containing 2–30 atoms) on Cu and Ag(111), using the interatomic potential from the embedded-atom method. For the hetero-system Cu/Ag(111), this technique has uncovered mechanisms involving concerted motions such as shear, breathing and commensurate–incommensurate occupancies. Although the technique introduces complexities in storage and retrieval, it does not introduce noticeable extra computational cost.}, | |
| number = {8}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Kara, Abdelkader and Trushin, Oleg and Yildirim, Handan and Rahman, Talat S.}, | |
| year = {2009}, | |
| pages = {084213} | |
| } | |
| @article{martin_dissociative_2013, | |
| title = {Dissociative {Adsorption} of {Hydrogen} on {PdO}(101) {Studied} by {HRCLS} and {DFT}}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp4036698}, | |
| doi = {10.1021/jp4036698}, | |
| abstract = {High-resolution core level spectroscopy (HRCLS) and density functional theory (DFT) calculations have been used to investigate the adsorption and dissociation of hydrogen on a PdO(101) film grown on Pd(111). Energy dependent measurements of the O 1s and Pd 3d 5/2 binding energies enable identification of surface components that correspond to under-coordinated Pd and O atoms. HRCLS data obtained at 110 K, after hydrogen exposure at the same temperature, reveal hydrogen adsorption and formation of Pd-H and O-H groups. Adsorption at room temperature results instead in complete reduction of the oxide. The experimental results are supported by the DFT calculations of core level shifts and barriers for water formation.}, | |
| urldate = {2013-06-08}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Martin, Natalia M and Van den Bossche, Maxime and Gronbeck, Henrik and Hakanoglu, Can and Gustafson, Johan and Blomberg, Sara and Arman, Alif and Antony, Abbin and Rai, Rahul and Asthagiri, Aravind R. and Weaver, Jason F and Lundgren, Edvin}, | |
| month = jun, | |
| year = {2013} | |
| } | |
| @article{schaefer_coupling_2013, | |
| title = {Coupling of kinetic {Monte} {Carlo} simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling}, | |
| volume = {138}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v138/i5/p054102_s1}, | |
| doi = {doi:10.1063/1.4789419}, | |
| abstract = {We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.}, | |
| number = {5}, | |
| urldate = {2013-02-07}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Schaefer, C. and Jansen, A. P. J.}, | |
| month = feb, | |
| year = {2013}, | |
| pages = {054102--054102--9} | |
| } | |
| @article{sautet_catalysis_2010, | |
| title = {Catalysis and surface organometallic chemistry: a view from theory and simulations}, | |
| volume = {110}, | |
| issn = {1520-6890}, | |
| shorttitle = {Catalysis and surface organometallic chemistry}, | |
| doi = {10.1021/cr900295b}, | |
| language = {eng}, | |
| number = {3}, | |
| journal = {Chemical reviews}, | |
| author = {Sautet, Philippe and Delbecq, Françoise}, | |
| month = mar, | |
| year = {2010}, | |
| pmid = {19873968}, | |
| pages = {1788--1806} | |
| } | |
| @article{garcia-mota_ab_2015, | |
| title = {Ab initio prediction of the equilibrium shape of supported {Ag} nanoparticles on α-{Al}2O3(0 0 0 1)}, | |
| volume = {321}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951714002942}, | |
| doi = {10.1016/j.jcat.2014.10.009}, | |
| abstract = {We combine first-principles atomistic thermodynamics with a Wulff–Kaichew construction to determine the equilibrium shape of Ag particles supported on α-Al2O3(0 0 0 1) under gas-phase conditions representative for ethylene epoxidation. The formation of three-dimensional truncated octahedra is predicted for both the Al-terminated (AlO3Al-R) and the fully hydroxylated O-terminated (H3O3Al-R) alumina surface, albeit with largely different contact angles. Overall, this is fully consistent with the common description of hemispherical Ag microcrystals on this support, but at variance with the cubic Ag nanoparticles reported recently by Christopher and Linic (2008). This result suggests the latter particles to be stabilized kinetically. We establish a framework from which strategies to thermodynamically stabilize cubic particles can be explored. The Wulff–Kaichew construction is proposed to provide a straightforward criterion that may be used as a suitable descriptor in the computational screening of surface additives that would stabilize the arguably highly selective Ag(1 0 0) facets.}, | |
| urldate = {2015-03-04}, | |
| journal = {Journal of Catalysis}, | |
| author = {García-Mota, Mónica and Rieger, Michael and Reuter, Karsten}, | |
| month = jan, | |
| year = {2015}, | |
| keywords = {DFT, Ethylene epoxidation, Oxygen adsorption, Silver/alumina catalyst, surface energy, THERMODYNAMICS, Wulff–Kaichew construction}, | |
| pages = {1--6}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/V2K48WQF/García-Mota et al. - 2015 - Ab initio prediction of the equilibrium shape of s.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PCRIZDNJ/S0021951714002942.html:text/html} | |
| } | |
| @article{westerstrom_lack_2009, | |
| title = {Lack of surface oxide layers and facile bulk oxide formation on {Pd}(110)}, | |
| volume = {80}, | |
| issn = {1098-0121}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&colname=WOS&search_mode=CitingArticles&qid=23&SID=R2p3j4kD2OaHeD21PMa&page=1&doc=3}, | |
| doi = {10.1103/PhysRevB.80.125431}, | |
| number = {12}, | |
| urldate = {2009-12-08}, | |
| journal = {Physical Review B}, | |
| author = {Westerström, R. and Weststrate, C. and Gustafson, J. and Mikkelsen, A. and Schnadt, J. and Andersen, J. and Lundgren, E. and Seriani, N. and Mittendorfer, F. and Kresse, G. and Stierle, A.}, | |
| month = sep, | |
| year = {2009} | |
| } | |
| @article{alon_finding_1997, | |
| title = {Finding and counting given length cycles}, | |
| volume = {17}, | |
| issn = {0178-4617, 1432-0541}, | |
| url = {http://link.springer.com/article/10.1007/BF02523189}, | |
| doi = {10.1007/BF02523189}, | |
| abstract = {We present an assortment of methods for finding and counting simple cycles of a given length in directed and undirected graphs. Most of the bounds obtained depend solely on the number of edges in the graph in question, and not on the number of vertices. The bounds obtained improve upon various previously known results.}, | |
| language = {en}, | |
| number = {3}, | |
| urldate = {2015-12-08}, | |
| journal = {Algorithmica}, | |
| author = {Alon, N. and Yuster, R. and Zwick, U.}, | |
| month = mar, | |
| year = {1997}, | |
| keywords = {Algorithm Analysis and Problem Complexity, Algorithms, Computer Systems Organization and Communication Networks, Cycles, Data Structures, Cryptology and Information Theory, Graph algorithms, Mathematics of Computing, Theory of Computation}, | |
| pages = {209--223}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/T4BV8J2S/10.html:text/html} | |
| } | |
| @article{franz_kinetic_2010, | |
| title = {Kinetic {Monte} {Carlo} simulations of temperature programed desorption of {O}/{Rh}(111)}, | |
| volume = {132}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/132/19/10.1063/1.3415501}, | |
| doi = {10.1063/1.3415501}, | |
| abstract = {We present a kinetic Monte Carlo simulation based on ab initio calculations for the thermal desorption of oxygen from a Rh(111) surface. Several models have been used for the parametrization of the interaction between the adsorbed atoms. We find that models based on a parametrization with only pairwise interactions have a relatively large error in the predicted adsorption energies. This error can be significantly reduced by including three- and four-body interactions. In addition, we find that a significant amount of atoms adsorb in a second adsorption site — the hcp-hollow site — at an elevated temperature. Consequently, only a many-body multisite model of the oxygen interactions yields appropriate desorption spectra for the full coverage range, while more simple models only capture the correct shape in the low-coverage case. Our parametrization allows us to predict the adsorption energies of an arbitrary configuration of adsorbates with a mean average error of less than 6 meV/atom.}, | |
| number = {19}, | |
| urldate = {2015-01-08}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Franz, T. and Mittendorfer, F.}, | |
| month = may, | |
| year = {2010}, | |
| keywords = {Adsorbates, Adsorption, Density functional theory, Desorption, Monte Carlo methods}, | |
| pages = {194701}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UMAVHATV/Franz and Mittendorfer - 2010 - Kinetic Monte Carlo simulations of temperature pro.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XT3RFZGW/1.html:text/html} | |
| } | |
| @article{tenen_sustainable_2014, | |
| title = {Sustainable {Authorship} in {Plain} {Text} using {Pandoc} and {Markdown}}, | |
| url = {http://programminghistorian.org/lessons/sustainable-authorship-in-plain-text-using-pandoc-and-markdown.html}, | |
| urldate = {2015-10-19}, | |
| journal = {Programming Historian}, | |
| author = {Tenen, Dennis and Wythoff, Grant}, | |
| month = mar, | |
| year = {2014} | |
| } | |
| @article{chen_ordering_2011, | |
| title = {Ordering and {Oxygen} {Adsorption} in {Au}–{Pt}/{Pt}(111) {Surface} {Alloys}}, | |
| volume = {115}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp205995j}, | |
| doi = {10.1021/jp205995j}, | |
| abstract = {Bimetallic surface alloys are considered a promising type of catalyst for improved activity and selectivity. Using first-principles density functional calculations and the cluster expansion (CE) method, we have studied the surface structure and ordering of a mixed Au?Pt surface layer on Pt(111). Even though the Au?Pt system is well-known to phase-separate in the bulk, we predict a series of T = 0 K energetically stable, laterally ordered striped structures in the Au?Pt(111) surface. The formation of such ordered structures is the result of a competition between the strain relaxations (favoring short-period stripe ordering) and the unfavorable Au?Pt bonds at stripe interfaces (favoring long-period phase separation). We have also investigated the oxygen adsorption on these ordered structures and a disordered Au?Pt(111) surface alloy. The disordered surface is modeled by a two-dimensional special quasirandom structure (SQS) that mimics the pair and triplet correlation functions of a disordered binary distribution. The oxygen binding energy is highly correlated with the number and type of the nearest neighbor metal surface atoms to the adsorbed oxygen.}, | |
| number = {36}, | |
| urldate = {2016-03-15}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Chen, Wei and Schmidt, David and Schneider, William F. and Wolverton, C.}, | |
| month = sep, | |
| year = {2011}, | |
| pages = {17915--17924} | |
| } | |
| @article{matera_evidence_2015, | |
| title = {Evidence for the {Active} {Phase} of {Heterogeneous} {Catalysts} through {In} {Situ} {Reaction} {Product} {Imaging} and {Multiscale} {Modeling}}, | |
| volume = {5}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/acscatal.5b00858}, | |
| number = {8}, | |
| urldate = {2015-11-15}, | |
| journal = {ACS Catalysis}, | |
| author = {Matera, S. and Blomberg, Sara and Hoffmann, M. J. and Zetterberg, Johan and Gustafson, Johan and Lundgren, Edvin and Reuter, K.}, | |
| year = {2015}, | |
| pages = {4514--4518}, | |
| file = {[PDF] von arxiv.org:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VNV9V2ST/Matera et al. - 2015 - Evidence for the Active Phase of Heterogeneous Cat.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/T9NQZ4HC/login.html:text/html} | |
| } | |
| @article{jak_influence_2001, | |
| title = {The influence of substrate defects on the growth rate of palladium nanoparticles on a {TiO}2(1 1 0) surface}, | |
| volume = {474}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602800009821}, | |
| doi = {10.1016/S0039-6028(00)00982-1}, | |
| abstract = {We investigated the growth rate of small palladium particles on TiO2(1 1 0) substrates with high and modest defect concentrations, using scanning tunnelling microscopy. The defects on the substrate surface are created as a consequence of reduction of the oxide crystal in ultra-high vacuum. The level of oxygen depletion depends on the preparation conditions, resulting in either a strongly reduced surface with a high level of oxygen depletion, or a mildly reduced surface with a modest level of oxygen depletion. After deposition of palladium at room temperature on a mildly reduced titania surface, palladium clusters predominantly cover steps. On a strongly reduced sample, clusters are smaller and distributed over the terraces. At elevated temperatures the particles grow in both cases, but the growth rate on the mildly reduced surface is higher than on the strongly reduced surface. Finally, on a mildly reduced substrate the particles are flatter than on a strongly reduced substrate.}, | |
| number = {1–3}, | |
| urldate = {2013-02-07}, | |
| journal = {Surface Science}, | |
| author = {Jak, M.J.J. and Konstapel, C. and van Kreuningen, A. and Chrost, J. and Verhoeven, J. and Frenken, J.W.M.}, | |
| month = mar, | |
| year = {2001}, | |
| keywords = {Catalysis, Growth, Palladium, Scanning tunneling microscopy, Sintering, Titanium oxide}, | |
| pages = {28--36} | |
| } | |
| @article{lang_size-dependent_2014, | |
| title = {Size-{Dependent} {Self}-{Limiting} {Oxidation} of {Free} {Palladium} {Clusters}}, | |
| issn = {1089-5639}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/jp502736p}, | |
| doi = {10.1021/jp502736p}, | |
| abstract = {Temperature-dependent gas phase ion trap experiments performed under multicollision conditions reveal a strongly size-dependent reactivity of Pdx+ (x = 2?7) in the reaction with molecular oxygen. Yet, a particular stability and resistance to further oxidation is generally observed for reaction products with two oxygen molecules, PdxO4+. Complementary first-principles density functional theory simulations elucidate the details of the size-dependent bonding of oxygen to the small palladium clusters and are able to assign the pronounced occurrence of PdxO4+ complexes to a dissociatively chemisorbed bridging oxygen atomic structure which impedes the chemisorption of further oxygen molecules. The molecular physisorption of additional O2 is only observed at cryogenic temperatures. Additional experiments and simulations employing preoxidized clusters PdxO+ (x = 2?8) and PdxO2+ (x = 4?7) confirm the formation of the two different oxygen species.}, | |
| urldate = {2014-06-17}, | |
| journal = {The Journal of Physical Chemistry A}, | |
| author = {Lang, Sandra M. and Fleischer, Irene and Bernhardt, Thorsten M. and Barnett, Robert N. and Landman, Uzi}, | |
| month = jun, | |
| year = {2014} | |
| } | |
| @article{bar_theoretical_1992, | |
| title = {Theoretical modeling of spatiotemporal self‐organization in a surface catalyzed reaction exhibiting bistable kinetics}, | |
| volume = {96}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v96/i11/p8595_s1}, | |
| doi = {doi:10.1063/1.462312}, | |
| abstract = {A two‐variable Langmuir–Hinshelwood mechanism for isothermal CO oxidation on a catalytically active surface is presented. It shows bistability stemming from 2 cusp bifurcations, which can be obtained analytically for low pressure. Inclusion of CO diffusion on the surface leads to a system of partial differential equations, which exhibits nucleation and front propagation phenomena in the bistable region. While the line of equistability could with good accuracy be solved for analytically, the front velocities and critical radii for nucleation had to be determined numerically (using the method of heteroclinic orbits). Throughout the calculations the kinetics and rate constants for the CO oxidation on Pt(111) are used. Here the model can be reduced by adiabatic elimination of one variable (namely oxygen coverage) allowing a comparison to the exactly solved one‐variable Schlögl model. Possible implications for future experimental work are briefly discussed.}, | |
| number = {11}, | |
| urldate = {2012-11-15}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Bär, M. and Zülicke, Ch and Eiswirth, M. and Ertl, G.}, | |
| month = jun, | |
| year = {1992}, | |
| pages = {8595--8604} | |
| } | |
| @article{sheppard_optimization_2008, | |
| title = {Optimization methods for finding minimum energy paths}, | |
| volume = {128}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v128/i13/p134106_s1}, | |
| doi = {doi:10.1063/1.2841941}, | |
| abstract = {A comparison of chain-of-states based methods for finding minimum energy pathways (MEPs) is presented. In each method, a set of images along an initial pathway between two local minima is relaxed to find a MEP. We compare the nudged elastic band (NEB), doubly nudged elastic band, string, and simplified string methods, each with a set of commonly used optimizers. Our results show that the NEB and string methods are essentially equivalent and the most efficient methods for finding MEPs when coupled with a suitable optimizer. The most efficient optimizer was found to be a form of the limited-memory Broyden-Fletcher-Goldfarb-Shanno method in which the approximate inverse Hessian is constructed globally for all images along the path. The use of a climbing-image allows for finding the saddle point while representing the MEP with as few images as possible. If a highly accurate MEP is desired, it is found to be more efficient to descend from the saddle to the minima than to use a chain-of-states method with many images. Our results are based on a pairwise Morse potential to model rearrangements of a heptamer island on Pt(111), and plane-wave based density functional theory to model a rollover diffusion mechanism of a Pd tetramer on MgO(100) and dissociative adsorption and diffusion of oxygen on Au(111).}, | |
| number = {13}, | |
| urldate = {2013-07-01}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Sheppard, Daniel and Terrell, Rye and Henkelman, Graeme}, | |
| month = apr, | |
| year = {2008}, | |
| pages = {134106--134106--10} | |
| } | |
| @article{ludwig_ab_2007, | |
| title = {Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling}, | |
| volume = {127}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v127/i15/p154716_s1}, | |
| doi = {doi:10.1063/1.2794338}, | |
| abstract = {We outline a hybrid multiscale approach for the construction of ab initio potential energy surfaces (PESs) useful for performing six-dimensional (6D) classical or quantum mechanical molecular dynamics (MD) simulations of diatomic molecules reacting at single crystal surfaces. The algorithm implements concepts from the corrugation reduction procedure, which reduces energetic variation in the PES, and uses neural networks for interpolation of smoothed ab initio data. A novelty sampling scheme is implemented and used to identify configurations that are most likely to be predicted inaccurately by the neural network. This hybrid multiscale approach, which couples PES construction at the electronic structure level to MD simulations at the atomistic scale, reduces the number of density functional theory (DFT) calculations needed to specify an accurate PES. Due to the iterative nature of the novelty sampling algorithm, it is possible to obtain a quantitative measure of the convergence of the PES with respect to the number of ab initio calculations used to train the neural network. We demonstrate the algorithm by first applying it to two analytic potentials, which model the H2/Pt(111) and H2/Cu(111) systems. These potentials are of the corrugated London-Eyring-Polanyi-Sato form, which are based on DFT calculations, but are not globally accurate. After demonstrating the convergence of the PES using these simple potentials, we use DFT calculations directly and obtain converged semiclassical trajectories for the H2/Pt(111) system at the PW91/generalized gradient approximation level. We obtain a converged PES for a 6D hydrogen-surface dissociation reaction using novelty sampling coupled directly to DFT. These results, in excellent agreement with experiments and previous theoretical work, are compared to previous simulations in order to explore the sensitivity of the PES (and therefore MD) to the choice of exchange and correlation functional. Despite having a lower energetic corrugation in our PES, we obtain a broader reaction probability curve than previous simulations, which is attributed to increased geometric corrugation in the PES and the effect of nonparallel dissociation pathways.}, | |
| number = {15}, | |
| urldate = {2012-12-12}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Ludwig, Jeffery and Vlachos, Dionisios G.}, | |
| month = oct, | |
| year = {2007}, | |
| pages = {154716--154716--16} | |
| } | |
| @misc{reuter_first-principles_2009, | |
| title = {First-principles kinetic {Monte} {Carlo} simulations for heterogeneous catalysis: {Concepts}, status and frontiers}, | |
| shorttitle = {First-principles kinetic {Monte} {Carlo} simulations for heterogeneous catalysis}, | |
| url = {http://edoc.mpg.de/397332}, | |
| urldate = {2010-06-09}, | |
| publisher = {Wiley-VCH}, | |
| author = {Reuter, Karsten}, | |
| year = {2009}, | |
| annote = {Max Planck Society - eDocument Server | |
| [http://edoc.mpg.de/ac\_oai.pl] (Germany) | |
| ER} | |
| } | |
| @article{pulay_ab_1969, | |
| title = {Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules}, | |
| volume = {17}, | |
| issn = {0026-8976}, | |
| url = {http://dx.doi.org/10.1080/00268976900100941}, | |
| doi = {10.1080/00268976900100941}, | |
| abstract = {The general expression for the exact forces on the nuclei (negative derivatives of the total energy with respect to the nuclear coordinates) is applied for Hartree-Fock wavefunctions. It is suggested that force constants should be calculated by differentiating the forces numerically. This method, called the force method, is numerically more accurate and requires less computation than the customary one of differentiating the energy numerically twice. It permits the quick determination of the equilibrium geometry by relaxing the nuclear coordinates until the forces vanish. The unreliability of the methods using the Hellmann-Feynman forces is re-emphasized. The question of which force constants can be best calculated ab initio is discussed.}, | |
| number = {2}, | |
| urldate = {2014-06-15}, | |
| journal = {Molecular Physics}, | |
| author = {Pulay, P.}, | |
| year = {1969}, | |
| pages = {197--204} | |
| } | |
| @article{chang_oxygen_1988, | |
| title = {Oxygen on {Pd}(100): {Order}, reconstruction, and desorption}, | |
| volume = {88}, | |
| issn = {00219606}, | |
| shorttitle = {Oxygen on {Pd}(100)}, | |
| url = {http://link.aip.org/link/JCPSA6/v88/i3/p2071/s1&Agg=doi}, | |
| doi = {10.1063/1.454084}, | |
| number = {3}, | |
| urldate = {2011-08-07}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Chang, S.-L. and Thiel, P. A.}, | |
| year = {1988}, | |
| pages = {2071} | |
| } | |
| @article{einstein_indirect_1973-1, | |
| title = {Indirect {Interaction} between {Adatoms} on a {Tight}-{Binding} {Solid}}, | |
| volume = {7}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.7.3629}, | |
| doi = {10.1103/PhysRevB.7.3629}, | |
| abstract = {The indirect interaction between adatom pairs on the (100) surface of a simple-cubic tight-binding solid is investigated within a molecular-orbital approach. A general scheme for calculating the surface-density-of-states change and the interaction energy of one and two single-level adatoms is presented, and contact (and a correction) is made with Grimley's formulation. The method permits binding above surface atoms, at bridge sites, or at centered positions, and yields interaction energy as a function of band filling, adatom energy level, and a general hopping potential V between an adatom and the nearest surface atom(s). Calculations have been carried out for VWb in the range 1/12-1/2, the upper limit giving split-off states (Wb≡bandwidth). The single-atom interaction shows little dependence on binding type, in all three cases being most attractive when the Fermi energy equals the noninteracting adatom level, with a strongly V-dependent strength. For the pair interaction, one finds a strength at nearest-neighbor separation of about an order of magnitude smaller than the absorption energy of a single adatom. This interaction has an exponentiallike dropoff and sign alternations as one moves along the ⟨10⟩ direction. Under reasonable conditions, the nearest-neighbor interaction is often repulsive while the next nearest, third nearest, or fourth nearest is attractive, suggesting the patterns c(2×2), (2 × 2), and c(4×2), respectively, which are frequently observed in the adsorption of simple gases on the (100) surfaces of transition metals. On the basis of two-dimensional Ising-model calculations including second-neighbor interactions, one can estimate the strength of V from the observed disordering temperature of the adatom lattice; the result is similar to that obtained from estimates based on the heat of adsorption.}, | |
| number = {8}, | |
| urldate = {2015-01-29}, | |
| journal = {Physical Review B}, | |
| author = {Einstein, T. L. and Schrieffer, J. R.}, | |
| month = apr, | |
| year = {1973}, | |
| pages = {3629--3648}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QJ3GQJA9/PhysRevB.7.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2N45W6B6/Einstein and Schrieffer - 1973 - Indirect Interaction between Adatoms on a Tight-Bi.pdf:application/pdf} | |
| } | |
| @article{kohn_adatom_1976, | |
| title = {Adatom dipole moments on metals and their interactions}, | |
| volume = {18}, | |
| issn = {0038-1098}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0038109876914794}, | |
| doi = {10.1016/0038-1098(76)91479-4}, | |
| abstract = {An expression is derived for the dipole moment μ, associated with an arbitrary adatom on an arbitrary metal surface, in terms of the differential work done in moving the adatom from the interior of the metal to its actual position in the presence and absence, respectively, of small, asymptotically uniform electric field on the exterior of the metal. With the aid of this expression it is shown that the non-oscillatory part of the interaction energy of two dipoles μA and μB, situated on the surface and separated by a large distance v, is given by UAB = 2μAμBv−3. This exceeds by a factor of 2 the interaction energy of two dipoles in the same relative configuration but in a vacuum.}, | |
| number = {5}, | |
| urldate = {2015-02-06}, | |
| journal = {Solid State Communications}, | |
| author = {Kohn, W. and Lau, K. -H.}, | |
| year = {1976}, | |
| pages = {553--555} | |
| } | |
| @misc{lundgren_private_2014, | |
| title = {private communication}, | |
| author = {Lundgren, Edvin}, | |
| month = may, | |
| year = {2014} | |
| } | |
| @article{studt_mechanism_2015, | |
| title = {The {Mechanism} of {CO} and {CO}2 {Hydrogenation} to {Methanol} over {Cu}-{Based} {Catalysts}}, | |
| volume = {7}, | |
| copyright = {© 2015 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1867-3899}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/cctc.201500123/abstract}, | |
| doi = {10.1002/cctc.201500123}, | |
| abstract = {Methanol, an important chemical, fuel additive, and precursor for clean fuels, is produced by hydrogenation of carbon oxides over Cu-based catalysts. Despite the technological maturity of this process, the understanding of this apparently simple reaction is still incomplete with regard to the reaction mechanism and the active sites. Regarding the latter, recent progress has shown that stepped and ZnOx-decorated Cu surfaces are crucial for the performance of industrial catalysts. Herein, we integrate this insight with additional experiments into a full microkinetic description of methanol synthesis. In particular, we show how the presence or absence of the Zn promoter dramatically changes not only the activity, but unexpectedly the reaction mechanism itself. The Janus-faced character of Cu with two different sites for methanol synthesis, Zn-promoted and unpromoted, resolves the long-standing controversy regarding the Cu/Zn synergy and adds methanol synthesis to the few major industrial catalytic processes that are described on an atomic level.}, | |
| language = {en}, | |
| number = {7}, | |
| urldate = {2015-09-21}, | |
| journal = {ChemCatChem}, | |
| author = {Studt, Felix and Behrens, Malte and Kunkes, Edward L. and Thomas, Nygil and Zander, Stefan and Tarasov, Andrey and Schumann, Julia and Frei, Elias and Varley, Joel B. and Abild-Pedersen, Frank and Nørskov, Jens K. and Schlögl, Robert}, | |
| month = apr, | |
| year = {2015}, | |
| keywords = {Copper, copper, hydrogenation, kinetics, methanol, zinc}, | |
| pages = {1105--1111}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JM694F36/Studt et al. - 2015 - The Mechanism of CO and CO2 Hydrogenation to Metha.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/55UIWCZQ/abstract.html:text/html} | |
| } | |
| @book{brandt_multiscale_2001, | |
| title = {Multiscale computational methods in chemistry and physics}, | |
| isbn = {978-1-58603-141-1}, | |
| publisher = {IOS Press}, | |
| author = {Brandt, Achi and Bernholc, Jerzy and Binder, Kurt}, | |
| year = {2001} | |
| } | |
| @article{stierle_novel_2007, | |
| title = {Novel {In} {Situ} {Probes} for {Nanocatalysis}}, | |
| volume = {32}, | |
| doi = {10.1557/mrs2007.208}, | |
| abstract = {During the past few years, substantial effort has been devoted to developing new experimental techniques capable of delivering atomic-scale information on surfaces and nanoparticles under catalytic reaction conditions. Since the advent of surface science, pioneering experiments under highly idealized conditions have been performed (at very low gas pressures, {\textless}10−6 mbar), and idealized model material systems (e.g., single crystals) have been investigated. However, understanding chemical reactions on singlecrystal surfaces close to ultrahigh vacuum does not always enable prediction of the performance of nanoparticles operating at gas pressures near or above atmospheric pressure. Therefore, this MRS Bulletin issue focuses on the capabilities of atomic-scaleresolution, high-gas-pressure- and high-temperature-compatible in situ probes sensitive to the structure, chemical composition, and dynamical properties of nanomaterials. It will be demonstrated how novel in situ techniques enable one to bridge the combined pressure and materials gaps from ultrahigh vacuum to atmospheric pressures and from metal single-crystal surfaces to nanoparticles or oxides.}, | |
| number = {12}, | |
| journal = {MRS Bulletin}, | |
| author = {Stierle, Andreas and Molenbroek, Alfons M.}, | |
| year = {2007}, | |
| pages = {1001--1009} | |
| } | |
| @article{schwarz_solid_2003, | |
| series = {Proceedings of the {Symposium} on {Software} {Development} for {Process} and {Materials} {Design}}, | |
| title = {Solid state calculations using {WIEN}2k}, | |
| volume = {28}, | |
| issn = {0927-0256}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0927025603001125}, | |
| doi = {10.1016/S0927-0256(03)00112-5}, | |
| abstract = {To study solid materials on the atomic scale one often starts with an ideal crystal at zero temperature and calculates its electronic structure by means of density functional theory (DFT). This allows a quantum mechanical treatment of the physics that underlines properties such as relative stability, chemical bonding, relaxation of the atoms, phase transitions, electrical, mechanical, optical or magnetic behavior, etc. For the solution of the DFT equations several methods have been developed. The linearized-augmented-plane-wave method is one of the most accurate methods. It is embodied in the computer code––WIEN2k––which is now used worldwide by more than 500 groups to solve crystal properties on the atomic scale (see www.wien2k.at). Nowadays calculations of this type can be done––on sufficiently powerful computers––for systems containing about 100 atoms per unit cell. Chromium dioxide CrO2 is selected as a representative example using both, bulk and surface structures. References to other applications are given.}, | |
| number = {2}, | |
| urldate = {2015-01-05}, | |
| journal = {Computational Materials Science}, | |
| author = {Schwarz, Karlheinz and Blaha, Peter}, | |
| month = oct, | |
| year = {2003}, | |
| keywords = {Density functional theory (DFT), Electronic structure, WIEN2k}, | |
| pages = {259--273}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2N5M6WHS/Schwarz and Blaha - 2003 - Solid state calculations using WIEN2k.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GG7N6T5T/S0927025603001125.html:text/html} | |
| } | |
| @article{kunz_kinetic_2015, | |
| title = {Kinetic {Monte} {Carlo} simulations of surface reactions on supported nanoparticles: {A} novel approach and computer code}, | |
| volume = {143}, | |
| shorttitle = {Kinetic {Monte} {Carlo} simulations of surface reactions on supported nanoparticles}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/143/4/10.1063/1.4926924}, | |
| number = {4}, | |
| urldate = {2015-11-15}, | |
| journal = {The Journal of chemical physics}, | |
| author = {Kunz, Lothar and Kuhn, Frank M. and Deutschmann, Olaf}, | |
| year = {2015}, | |
| pages = {044108}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/E4N6BJ8Z/login.html:text/html} | |
| } | |
| @article{ertl_surface_1980, | |
| title = {Surface {Science} and {Catalysis}—{Studies} on the {Mechanism} of {Ammonia} {Synthesis}: {The} {P}. {H}. {Emmett} {Award} {Address}}, | |
| volume = {21}, | |
| issn = {0161-4940}, | |
| shorttitle = {Surface {Science} and {Catalysis}—{Studies} on the {Mechanism} of {Ammonia} {Synthesis}}, | |
| url = {http://dx.doi.org/10.1080/03602458008067533}, | |
| doi = {10.1080/03602458008067533}, | |
| abstract = {About 5 years ago a Battelle Colloquium on “The Physical Basis of Heterogeneous Catalysis” was held in honor of Professor Emmett where he presented an introductory talk on ″Fifty Years of Progress in the Study of the Catalytic Synthesis of Ammonia″ [1], a field to which he had made significant contributions during this whole period. So why another report on this topic? Justification can perhaps partly be obtained by some of Professor Emmett's concluding remarks which were not completely decisive with respect to the mechanism of this reaction: 'The experimental work of the past 50 years leads to the conclusion that the rate-determining step in ammonia synthesis over iron catalysts is the chemisorption of nitrogen. The question as to whether the nitrogen species involved on the surface is molecular or atomic is still not conclusively resolved. In fact, our own work in this field was mainly induced by this paper, and continuing discussions and correspondence with Professor Emmett were extremely helpful during its progress. I am therefore very much honored to be this year's recipient of the Emmett Award.}, | |
| number = {2}, | |
| urldate = {2015-10-01}, | |
| journal = {Catalysis Reviews}, | |
| author = {Ertl, G.}, | |
| month = jan, | |
| year = {1980}, | |
| pages = {201--223}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6DPCDK88/Ertl - 1980 - Surface Science and Catalysis—Studies on the Mecha.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GFWDQVEM/03602458008067533.html:text/html} | |
| } | |
| @misc{__????, | |
| url = {http://scholar.google.com/scholar.bib?q=info:iF9XrlFqP8wJ:scholar.google.com/&output=citation&scisig=AAGBfm0AAAAAVG1bsxnIonLjz8QAE3Zgsf11kVo2qsg1&scisf=4&hl=de}, | |
| urldate = {2014-11-20}, | |
| file = {:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TKWNEMG3/scholar.txt:text/plain} | |
| } | |
| @article{mills_reversible_1995, | |
| title = {Reversible work transition state theory: application to dissociative adsorption of hydrogen}, | |
| volume = {324}, | |
| issn = {0039-6028}, | |
| shorttitle = {Reversible work transition state theory}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-3YKM05J-2W/2/a1146fe461795c56b1f974346a656f29}, | |
| doi = {10.1016/0039-6028(94)00731-4}, | |
| abstract = {A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within the transition state theory. The reversible work involved in shifting the system confined to a hyperplane from the reactant region towards products is evaluated directly. Quantum mechanical degrees of freedom are included by using Feynman path integrals with the hyperplane constraint applied to the centroid of the cyclic paths. An optimal dividing surface for the rate estimated by the transition state theory is identified naturally in the course of the reversible work evaluation. The free energy barrier is determined relative to the reactant state directly so that an estimate of the transition rate can be obtained without requiring a solvable reference model for the transition state. The method has been applied to calculations of the sticking probability of a thermalized hydrogen gas on a Cu(110) surface. The two hydrogen atoms and eight surface Cu atoms were included quantum mechanically and over two hundred atoms in the Cu crystal where included classically. The activation energy for adsorption and desorption was determined and found to be significantly lowered by tunneling at low temperature. The calculated values agree quite well with experimental estimates for adsorption and desorption. Dynamical corrections to the classical transition state theory rate estimate were evaluated and found to be small.}, | |
| number = {2-3}, | |
| urldate = {2010-06-16}, | |
| journal = {Surface Science}, | |
| author = {Mills, Gregory and Jónsson, Hannes and Schenter, Gregory K.}, | |
| month = feb, | |
| year = {1995}, | |
| keywords = {Adsorption kinetics, Chemisorption, Computer simulations, Equilibrium thermodynamics and statistical mechanics, Models of surface chemical reactions}, | |
| pages = {305--337} | |
| } | |
| @article{wei_optimum_2013, | |
| title = {Optimum nanoparticles for electrocatalytic oxygen reduction: the size, shape and new design}, | |
| volume = {15}, | |
| issn = {1463-9084}, | |
| shorttitle = {Optimum nanoparticles for electrocatalytic oxygen reduction}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2013/cp/c3cp53758g}, | |
| doi = {10.1039/C3CP53758G}, | |
| abstract = {The electrocatalytic oxygen reduction reaction (ORR) on nanoparticles has attracted much attention in recent years for its significance in fuel cell applications. Here by combining density functional theory (DFT) calculations with the periodic continuum solvation model based on modified-Poisson–Boltzmann (CM-MPB) electrostatics, we analyzed the ORR activity on a set of differently sized Pt nanoparticles in order to identify the optimum particles for a better designed catalyst. We show that Pt nanoparticles of 2 nm size have the highest ORR mass activity, which is attributed to the variation of the effective reaction sites on the exposed \{111\} facet at the electrochemical conditions. We propose a type of a new nanocatalyst for the electrocatalytic oxygen reduction based on the knowledge from large-scale first principles simulations on Pt nanoparticles. The new catalyst has inert metal Au as the frame for the Pt nanoparticle and exposed Pt\{111\} sites are the active site for oxygen reduction. Such an architecture can not only prevent the initial O corrosion at the edge sites but also significantly improve the activity. The theoretical work provides a promising new direction for the rational design of a stable and active ORR catalyst via nano-structure engineering.}, | |
| language = {en}, | |
| number = {42}, | |
| urldate = {2015-03-04}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Wei, Guang-Feng and Liu, Zhi-Pan}, | |
| month = oct, | |
| year = {2013}, | |
| pages = {18555--18561}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XPB92GIQ/Wei and Liu - 2013 - Optimum nanoparticles for electrocatalytic oxygen .pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SHZGT9CS/c3cp53758g.html:text/html} | |
| } | |
| @article{salanov_oxygen_2010, | |
| title = {Oxygen desorption from polycrystalline palladium: {Thermal} desorption of {O}2 from a chemisorbed layer of {Oads} in the course of the decomposition of {PdO} surface oxide and in the release of oxygen from the bulk of palladium}, | |
| volume = {51}, | |
| issn = {0023-1584, 1608-3210}, | |
| shorttitle = {Oxygen desorption from polycrystalline palladium}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1134/S0023158410030158}, | |
| doi = {10.1134/S0023158410030158}, | |
| abstract = {The desorption of oxygen from polycrystalline palladium (Pd(poly)) was studied using temperature-programmed desorption (TPD) at 500–1300 K and the amounts of oxygen absorbed by palladium (n) from 0.05 to 50 monolayers. It was found that the desorption of O2 from Pd(poly), which occurred from a chemisorbed oxygen layer (Oads), in the release of oxygen from a near-surface metal layer in the course of the decomposition of PdO surface oxide, and in the release of oxygen from the bulk of palladium (Oabs), was governed by repulsive interactions between Oads atoms and the formation and decomposition of Oads-Pd*-Oabs structures (Pd* is a surface palladium atom). At θ ≤ 0.5, the repulsive interactions between Oads atoms (ɛaa = 10 kJ/mol) resulted in the desorption of O2 from Pd(poly) at 650–950 K. At 0.5 ≤ n ≤ 1.0, the release of inserted oxygen from a near-surface palladium layer occurred during TPD in the course of the migration of Oabs atoms to the surface and the formation-decomposition of Oads-Pd*-Oabs structures. As a result, the desorption of O2 occurred in accordance with a first-order reaction with a thermal desorption (TD) peak at T max ∼ 700 K. At 1.0 ≤ n ≤ 2.0, the decomposition of PdO surface oxide occurred at a constant surface cover-age with oxygen during TPD in the course of the formation-decomposition of Oads-Pd*-Oabs structures. Because of this, the desorption of O2 occurred in accordance with a zero-order reaction at low temperatures with a TD peak at T max ∼ 675 K. At 1.0 ≤ n ≤ 50, oxygen atoms diffused from deep palladium layers in the course of TPD and arrived at the surface at high temperatures. As a result, O2 was desorbed with a high-temperature TD peak at T {\textgreater} 750 K.}, | |
| language = {en}, | |
| number = {3}, | |
| urldate = {2013-02-07}, | |
| journal = {Kinetics and Catalysis}, | |
| author = {Salanov, A. N. and Suprun, E. A.}, | |
| month = jun, | |
| year = {2010}, | |
| keywords = {Catalysis, Physical chemistry}, | |
| pages = {416--427} | |
| } | |
| @article{nielsen_kinetics_2015, | |
| title = {Kinetics of {Zeolite} {Dealumination}: {Insights} from {H}-{SSZ}-13}, | |
| shorttitle = {Kinetics of {Zeolite} {Dealumination}}, | |
| url = {http://dx.doi.org/10.1021/acscatal.5b01496}, | |
| doi = {10.1021/acscatal.5b01496}, | |
| abstract = {When zeolite catalysts are subjected to steam at high temperatures, a permanent loss of activity happens, because of the loss of aluminum from the framework. This dealumination is a complex process involving the hydrolysis of four Al?O bonds. This work addresses the dealumination from a theoretical point of view, modeling the kinetics in zeolite H-SSZ-13 to gain insights that can extend to other zeolites. We employ periodic density functional theory (DFT) to obtain free-energy profiles, and we solve a microkinetic model to derive the rates of dealumination. We argue that such modeling should consider water that has been physisorbed in the zeolite as the reference state and propose a scheme for deriving the free energy of this state. The results strongly suggest that the first of the four hydrolysis steps is insignificant for the kinetics of zeolite dealumination. Furthermore, the results indicate that, in H-SSZ-13, it is sufficient to include only the fourth hydrolysis step when estimating the rate of dealumination at temperatures above 700 K. These are key aspects to investigate in further work on the process, particularly when comparing different zeolite frameworks.}, | |
| urldate = {2015-11-21}, | |
| journal = {ACS Catalysis}, | |
| author = {Nielsen, Malte and Brogaard, Rasmus Yding and Falsig, Hanne and Beato, Pablo and Swang, Ole and Svelle, Stian}, | |
| month = oct, | |
| year = {2015}, | |
| pages = {7131--7139} | |
| } | |
| @article{evans_surface_1993, | |
| title = {Surface self-diffusion barrier of {Pd}(100) from low-energy electron diffraction}, | |
| volume = {298}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/003960289390051K}, | |
| doi = {10.1016/0039-6028(93)90051-K}, | |
| abstract = {The diffusion barrier for Pd/Pd(100) is determined via LEED experiments independently from: (i) the onset of temperature variation of the Bragg intensity in both deposition and annealing experiments; and (ii) comparison of experimental and model values for the ring diameter of the diffuse diffraction profile at a single higher temperature in the nucleation-and-growth regime. A value of 12–14 {\textless}img height="30" border="0" style="vertical-align:bottom" width="66" alt="View the MathML source" title="View the MathML source" src="http://origin-ars.els-cdn.com/content/image/1-s2.0-003960289390051K-si1.gif"{\textgreater} is consistently obtained.}, | |
| number = {2–3}, | |
| urldate = {2014-05-14}, | |
| journal = {Surface Science}, | |
| author = {Evans, J. W. and Flynn-Sanders, D. K. and Thiel, P. A.}, | |
| month = dec, | |
| year = {1993}, | |
| pages = {378--383} | |
| } | |
| @article{lent_diffraction_1984, | |
| title = {Diffraction from stepped surfaces: {I}. {Reversible} surfaces}, | |
| volume = {139}, | |
| issn = {0039-6028}, | |
| shorttitle = {Diffraction from stepped surfaces}, | |
| url = {http://www.sciencedirect.com/science/article/pii/003960288490013X}, | |
| doi = {10.1016/0039-6028(84)90013-X}, | |
| abstract = {In electron or atom diffraction experiments on surfaces, the angular shapes of the diffracted beams depend upon the distribution of steps over the surface. In this paper we analyze diffracted beam profiles from stepped surfaces that are reversible. A reversible surface is one in which the pair correlation function over the surface is symmetric with respect to positive and negative directions. We show that the intensity profile across a diffracted beam can be separated into a sharp central spike due to the limit of the correlation function at large separation plus wings or shoulders due to the finite extent of the step disorder. Simple functional expressions for these angular profiles are obtained by a Markov method of treating a one-dimensional geometric distribution of steps. The result explicitly displays the deep structure found for the general case. The method reduces the calculation to a simple eigenvalue problem so that even the continuously changing step distributions that occur in epitaxial growth can be treated easily. As in the general case, the resulting intensity profile is a sharp central spike plus a step-broadened term which now is a sum of Lorentzians. The widths of the Lorentzians are the logarithms of the eigenvalues of the matrix of probabilities which describe the step distribution over the surface. This matrix method, which treats the surface as a Markov chain, also points the correct way to account for correlations between surface atoms for two-dimensional distributions of steps. For a two-dimensional surface one must consider a Markov Random Field as opposed to a simple multiplication of two one-dimensional results. We compare the results of the general calculation to the Si epitaxy experiments of Gronwald and Henzler. The coverage and momentum transfer dependencies of the shapes of the calculated profiles agree with their measurements. The calculation is also applied to the RHEED measurements of Van Hove et al. during GaAs MBE. The measured intensity oscillations can be accounted for by a cyclically changing one-dimensional geometric distribution of steps among three layers in which the third-layer scattering increases with time.}, | |
| number = {1}, | |
| urldate = {2012-12-03}, | |
| journal = {Surface Science}, | |
| author = {Lent, C.S and Cohen, P.I}, | |
| month = apr, | |
| year = {1984}, | |
| pages = {121--154} | |
| } | |
| @book{ertl_handbook_2008, | |
| address = {Weinheim}, | |
| edition = {Auflage: 2. vollst. überarb. u. erw. Auflage}, | |
| title = {Handbook of {Heterogeneous} {Catalysis}: 8 {Volumes}}, | |
| isbn = {978-3-527-31241-2}, | |
| shorttitle = {Handbook of {Heterogeneous} {Catalysis}}, | |
| abstract = {Now in 8 volumes, the completely revised and expanded second edition of this much-cited handbook collates the knowledge available on heterogeneous catalysis, providing easy-to-find yet comprehensive information. The new edition contains some 80\% more material and takes into account the latest developments in the field, making it still the most up-to-date compendium in heterogeneous catalysis. More than 300 leading experts -- a veritable "Who's Who" in catalysis -- contributed to this unrivalled masterpiece, covering all aspects of the subject, from the physico-chemical foundations to large-scale industrial applications. With its straightforward presentation, this is an essential and indispensable tool for every scientist working in this area.}, | |
| language = {Englisch}, | |
| publisher = {Wiley-VCH Verlag GmbH \& Co. KGaA}, | |
| author = {Ertl, Gerhard and Knözinger, Helmut and Schüth, Ferdi and Weitkamp, Jens}, | |
| month = feb, | |
| year = {2008} | |
| } | |
| @article{lim_embedding_2014, | |
| title = {Embedding {Covalency} into {Metal} {Catalysts} for {Efficient} {Electrochemical} {Conversion} of {CO}2}, | |
| volume = {136}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja503782w}, | |
| doi = {10.1021/ja503782w}, | |
| abstract = {CO2 conversion is an essential technology to develop a sustainable carbon economy for the present and the future. Many studies have focused extensively on the electrochemical conversion of CO2 into various useful chemicals. However, there is not yet a solution of sufficiently high enough efficiency and stability to demonstrate practical applicability. In this work, we use first-principles-based high-throughput screening to propose silver-based catalysts for efficient electrochemical reduction of CO2 to CO while decreasing the overpotential by 0.4?0.5 V. We discovered the covalency-aided electrochemical reaction (CAER) mechanism in which p-block dopants have a major effect on the modulating reaction energetics by imposing partial covalency into the metal catalysts, thereby enhancing their catalytic activity well beyond modulations arising from d-block dopants. In particular, sulfur or arsenic doping can effectively minimize the overpotential with good structural and electrochemical stability. We expect this work to provide useful insights to guide the development of a feasible strategy to overcome the limitations of current technology for electrochemical CO2 conversion.}, | |
| number = {32}, | |
| urldate = {2015-10-07}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Lim, Hyung-Kyu and Shin, Hyeyoung and Goddard, William A. and Hwang, Yun Jeong and Min, Byoung Koun and Kim, Hyungjun}, | |
| month = aug, | |
| year = {2014}, | |
| pages = {11355--11361} | |
| } | |
| @article{piccinin_agcu_2009, | |
| series = {Special {Issue} of {Surface} {Science} dedicated to {Prof}. {Dr}. {Dr}. h.c. mult. {Gerhard} {Ertl}, {Nobel}-{Laureate} in {Chemistry} 2007}, | |
| title = {Ag–{Cu} alloy surfaces in an oxidizing environment: {A} first-principles study}, | |
| volume = {603}, | |
| issn = {0039-6028}, | |
| shorttitle = {Ag–{Cu} alloy surfaces in an oxidizing environment}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602809000119}, | |
| doi = {10.1016/j.susc.2008.10.050}, | |
| abstract = {Recent experiments on model catalysts have shown that Ag–Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper, we review our first-principles investigations on the (1 1 1) surface of this alloy and present new findings on other low index surfaces. We find that, for every surface orientation, the presence of oxygen leads to copper segregation to the surface. Considering the alloy to be in equilibrium with an oxygen atmosphere and accounting for the effect of temperature and pressure, we compute the surface free energy and study the stability of several surface structures. Investigating the dependence of the surface free energy on the surface composition, we construct the phase diagram of the alloy for every surface orientation. Around the temperature, pressure and composition of interest for practical applications, we find that a limited number of structures can be present, including a thin layer of copper oxide on top of the silver surface and copper-free structures. Different surface orientations show a very similar behavior and in particular a single layer with CuO stoichiometry, significantly distorted when compared to a layer of bulk CuO, has a wide range of stability for all orientations. Our results are consistent with, and help explain, recent experimental measurements.}, | |
| number = {10–12}, | |
| urldate = {2015-03-04}, | |
| journal = {Surface Science}, | |
| author = {Piccinin, Simone and Stampfl, Catherine and Scheffler, Matthias}, | |
| month = jun, | |
| year = {2009}, | |
| keywords = {Alloys, Catalysis, Density functional calculations}, | |
| pages = {1467--1475}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MS5MAJDU/Piccinin et al. - 2009 - Ag–Cu alloy surfaces in an oxidizing environment .pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EGQ86XSI/S0039602809000119.html:text/html} | |
| } | |
| @article{kralj_pd1_2008, | |
| title = {Pd(1 1 0) surface oxide structures investigated by {STM} and {DFT}}, | |
| volume = {602}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602808007097}, | |
| doi = {10.1016/j.susc.2008.10.008}, | |
| abstract = {The adsorption of oxygen on a Pd(1 1 0) surface has been studied with scanning tunneling microscopy (STM). The particular emphasis was given to the preparation of low oxygen coverages with the well known c(2 × 4)-O oxygen phase as a starting structure in the experiments. The oxygen content, surface morphology and structure were changed by annealing the sample to temperatures below the onset of oxygen desorption. The surface was characterized after cool-down to room temperature or temperatures in the range 100–140 K. At low temperatures we found a new oxygen adsorption structure characterized by a (3 × 2) periodicity. We also calculate the O/Pd(1 1 0) surface phase diagram by first-principles thermodynamics. For small coverages, near the low-coverage end of the large stability region of the c(2 × 4)-O structure it was found that a (2 × 3)-deep-O and a (2 × 3)-1D-O structures, which are degenerate in energy, are most stable. Conversely, at high chemical potentials, i.e. high coverages, a (7 × √3)-O structure becomes more stable. The formation of the metastable (3 × 2)-O phase is explained in terms of partial deoxidation via the interaction with residual hydrogen and by quenching of other types of restructuring at low temperatures since the (3 × 2)-O phase can be derived from the c(2 × 4)-O phase by slight rearrangement of oxygen atoms after the oxygen content was lowered from 1/2 to 1/3 of a monolayer. This is not the case with more stable structures of the same coverage which require an additional rearrangement of palladium atoms.}, | |
| number = {24}, | |
| urldate = {2013-02-07}, | |
| journal = {Surface Science}, | |
| author = {Kralj, M. and Pertram, T. and Seriani, N. and Mittendorfer, F. and Krupski, A. and Becker, C. and Wandelt, K.}, | |
| month = dec, | |
| year = {2008}, | |
| keywords = {Chemisorption, Density functional calculations, Oxidation, Palladium, Phase transition, Scanning tunneling microscopy, Surface thermodynamics}, | |
| pages = {3706--3713} | |
| } | |
| @article{chang_formation_1987, | |
| title = {Formation of a metastable ordered surface phase due to competitive diffusion and adsorption kinetics: {Oxygen} on {Pd}(100)}, | |
| volume = {59}, | |
| shorttitle = {Formation of a metastable ordered surface phase due to competitive diffusion and adsorption kinetics}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.59.296}, | |
| doi = {10.1103/PhysRevLett.59.296}, | |
| abstract = {A metastable c(2×2) structure is formed by atomic oxygen on Pd(100) under conditions of slow diffusion combined with rapid adsorption. We propose that formation of the c(2×2) under these conditions must be controlled by characteristics of the dissociative adsorption event itself.}, | |
| number = {3}, | |
| urldate = {2011-02-21}, | |
| journal = {Physical Review Letters}, | |
| author = {Chang, S. -L. and Thiel, P. A.}, | |
| month = jul, | |
| year = {1987}, | |
| pages = {296}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CKK983I6/Chang and Thiel - 1987 - Formation of a metastable ordered surface phase du.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QDEHQDM5/p296_1.html:text/html} | |
| } | |
| @article{heyden_comprehensive_2005, | |
| title = {Comprehensive {DFT} {Study} of {Nitrous} {Oxide} {Decomposition} over {Fe}-{ZSM}-5†}, | |
| volume = {109}, | |
| url = {http://dx.doi.org/10.1021/jp040549a}, | |
| doi = {10.1021/jp040549a}, | |
| abstract = {The reaction mechanism for nitrous oxide decomposition has been studied on hydrated and dehydrated mononuclear iron sites in Fe−ZSM-5 using density functional theory. In total, 46 different surface species with different spin states (spin multiplicity MS = 4 or 6) and 63 elementary reactions were considered. Heats of adsorption, activation barriers, reaction rates, and minimum energy pathways were determined. The approximate minimum energy pathways and transition states were calculated using the “growing string method” and a modified “dimer method”. Spin surface crossing (e.g., O2 desorption) was considered. The minimum potential energy structure on the seam of two potential energy surfaces was determined with a multiplier penalty function algorithm by Powell and approximate rates of spin surface crossings were calculated. It was found that nitrous oxide decomposition is first order with respect to nitrous oxide concentration and zero order with respect to oxygen concentration. Water impurities in the gas stream have a strong inhibiting effect. In the concentration range of 1−100 ppb, the presence of water vapor influences the surface composition and the apparent rate coefficient. This is especially relevant in the temperature range of 600−700 K where most experimental kinetic studies are performed. Apparent activation barriers determined over this temperature range vary from 28.4 (1 ppb H2O) to 54.8 kcal/mol (100 ppb H2O). These results give an explanation why different research groups and different catalyst pretreatments often result in very different activation barriers and preexponential factors. Altogether perfect agreement with experimental results could be achieved.}, | |
| number = {5}, | |
| urldate = {2010-11-18}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Heyden, Andreas and Peters, Baron and Bell, Alexis T. and Keil, Frerich J.}, | |
| month = feb, | |
| year = {2005}, | |
| pages = {1857--1873}, | |
| annote = {PMID: 16851168}, | |
| file = {ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZZKR9Q7I/jp040549a.html:text/html} | |
| } | |
| @article{li_density_????, | |
| title = {Density functional theory studies of electronic properties of {PdAg}/{Pd} surface alloys}, | |
| issn = {0169-4332}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0169433213017571}, | |
| doi = {10.1016/j.apsusc.2013.09.116}, | |
| abstract = {Abstract | |
| The structural and electronic properties of PdxAg1-x/Pd surface alloys were studied using periodic density functional theory calculations to unravel and understand the contributions of Ag concentration to the geometric and electronic properties on three low Miller index surfaces. The results indicate that both outward relaxation and the formation energy of surfaces increase significantly with increasing Ag concentration. Combining the density of states with d-band width and d-band center, it is clear that the electric activity of Pd atoms on the surfaces is enhanced by Ag atoms and increased in the order (100) \> (111) \> (110).}, | |
| urldate = {2013-10-01}, | |
| journal = {Applied Surface Science}, | |
| author = {Li, Qiang and Song, Lijuan and Pan, Lihong and Chen, Yongchang and Ling, Mingli and Zhuang, Xinling and Zhang, Xiaotong}, | |
| keywords = {catalyst morphology, d-band center, Density function theory, electronic properties, Pd-Ag bimetallic catalyst, surface alloy} | |
| } | |
| @article{brown_femtomole_1998, | |
| title = {Femtomole {Adsorption} {Calorimetry} on {Single}-{Crystal} {Surfaces}}, | |
| volume = {98}, | |
| url = {http://dx.doi.org/10.1021/cr9700890}, | |
| doi = {10.1021/cr9700890}, | |
| number = {2}, | |
| urldate = {2011-08-14}, | |
| journal = {Chemical Reviews}, | |
| author = {Brown, W. A. and Kose, R. and King, D. A.}, | |
| month = apr, | |
| year = {1998}, | |
| pages = {797--832}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TSG54PNW/Brown et al. - 1998 - Femtomole Adsorption Calorimetry on Single-Crystal.pdf:application/pdf;ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XW9UT6NF/Brown et al. - 1998 - Femtomole Adsorption Calorimetry on Single-Crystal.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6CE3XCMJ/cr9700890.html:text/html;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TVISEJKA/cr9700890.html:text/html;Femtomole Adsorption Calorimetry on Single-Crystal Surfaces - Chemical Reviews (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9SPJD5GR/cr9700890.html:text/html;Femtomole Adsorption Calorimetry on Single-Crystal Surfaces - Chemical Reviews (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MKXIN87Z/cr9700890.html:text/html} | |
| } | |
| @article{jou_extended_1988, | |
| title = {Extended irreversible thermodynamics}, | |
| volume = {51}, | |
| issn = {0034-4885}, | |
| url = {http://www.iop.org/EJ/abstract/0034-4885/51/8/002}, | |
| abstract = {A new formulation of nonequilibrium thermodynamics, known as extended | |
| irreversible thermodynamics, has fuelled increasing attention. The | |
| basic features of this formalism and several applications are | |
| reviewed. Extended irreversible thermodynamics includes dissipative | |
| fluxes (heat flux, viscous pressure tensor, electric current) in the | |
| set of basic independent variables of the entropy. Starting from this | |
| hypothesis, and by using methods similar to classical irreversible | |
| thermodynamics, evolution equations for these fluxes are obtained. | |
| These equations reduce to the classical constitutive laws in the limit | |
| of slow phenomena, but may also be applied to fast phenomena, such as | |
| second sound in solids, ultrasound propagation or generalised | |
| hydrodynamics. In contrast with the classical theory, extended | |
| thermodynamics leads to hyperbolic equations with finite speeds of | |
| propagation for thermal and viscous signals. Supplementary information | |
| about the macroscopic parameters is provided by fluctuation theory. | |
| The results of the macroscopic theory are confirmed by the kinetic | |
| theory of gases and nonequilibrium statistical mechanics. The theory | |
| is particularly useful for studying the thermodynamics of | |
| nonequilibrium steady states and systems with long relaxation times, | |
| such as viscoelastic media or systems at low temperatures. There is no | |
| difficulty in formulating the theory in the relativistic context. | |
| Applications to rigid electrical conductors as well as several | |
| generalisations including higher-order fluxes are also presented. A | |
| final section is devoted to the formulation of extended irreversible | |
| thermodynamics within the framework of the so-called rational | |
| thermodynamics.}, | |
| number = {8}, | |
| urldate = {2009-05-26}, | |
| journal = {Reports on Progress in Physics}, | |
| author = {Jou, D. and Casas-Vazquez, J. and Lebon, G.}, | |
| year = {1988}, | |
| pages = {1105--1179}, | |
| file = {IOP Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VBRJ93NX/002.html:text/html} | |
| } | |
| @article{johnson_finding_1975, | |
| title = {Finding {All} the {Elementary} {Circuits} of a {Directed} {Graph}}, | |
| volume = {4}, | |
| issn = {0097-5397}, | |
| url = {http://epubs.siam.org/doi/abs/10.1137/0204007}, | |
| doi = {10.1137/0204007}, | |
| abstract = {An algorithm is presented which finds all the elementary circuits of a directed graph in time bounded by \$O((n + e)(c + 1))\$ and space bounded by \$O(n + e)\$, where there are n vertices, e edges and c elementary circuits in the graph. The algorithm resembles algorithms by Tiernan and Tarjan, but is faster because it considers each edge at most twice between any one circuit and the next in the output sequence.}, | |
| number = {1}, | |
| urldate = {2015-12-01}, | |
| journal = {SIAM Journal on Computing}, | |
| author = {Johnson, D.}, | |
| month = mar, | |
| year = {1975}, | |
| pages = {77--84} | |
| } | |
| @article{walen_self-organization_2015, | |
| title = {Self-organization of {S} adatoms on {Au}(111): √3R30° rows at low coverage}, | |
| volume = {143}, | |
| issn = {0021-9606, 1089-7690}, | |
| shorttitle = {Self-organization of {S} adatoms on {Au}(111)}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/143/1/10.1063/1.4922929}, | |
| doi = {10.1063/1.4922929}, | |
| abstract = {Using scanning tunneling microscopy, we observe an adlayer structure that is dominated by short rows of S atoms, on unreconstructed regions of a Au(111) surface. This structure forms upon adsorption of low S coverage (less than 0.1 monolayer) on a fully reconstructed clean surface at 300 K, then cooling to 5 K for observation. The rows adopt one of three orientations that are rotated by 30° from the close-packed directions of the Au(111) substrate, and adjacent S atoms in the rows are separated by √3 times the surface lattice constant, a. Monte Carlo simulations are performed on lattice-gas models, derived using a limited cluster expansion based on density functional theory energetics. Models which include long-range pairwise interactions (extending to 5a), plus selected trio interactions, successfully reproduce the linear rows of S atoms at reasonable temperatures.}, | |
| number = {1}, | |
| urldate = {2015-10-13}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Walen, Holly and Liu, Da-Jiang and Oh, Junepyo and Lim, Hyunseob and Evans, J. W. and Kim, Yousoo and Thiel, P. A.}, | |
| month = jul, | |
| year = {2015}, | |
| keywords = {Adsorption, Density functional theory, gold, Monte Carlo methods, Scanning tunneling microscopy}, | |
| pages = {014704} | |
| } | |
| @article{melaet_evidence_2014, | |
| title = {Evidence of {Highly} {Active} {Cobalt} {Oxide} {Catalyst} for the {Fischer}–{Tropsch} {Synthesis} and {CO}2 {Hydrogenation}}, | |
| volume = {136}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja412447q}, | |
| doi = {10.1021/ja412447q}, | |
| abstract = {Hydrogenations of CO or CO2 are important catalytic reactions as they are interesting alternatives to produce fine chemical feedstock hence avoiding the use of fossil sources. Using monodisperse nanoparticle (NP) catalysts, we have studied the CO/H2 (i.e., Fischer?Tropsch synthesis) and CO2/H2 reactions. Exploiting synchrotron based in situ characterization techniques such as XANES and XPS, we were able to demonstrate that 10 nm Co NPs cannot be reduced at 250 °C while supported on TiO2 or SiO2 and that the complete reduction of cobalt can only be achieved at 450 °C. Interestingly, cobalt oxide performs better than fully reduced cobalt when supported on TiO2. In fact, the catalytic results indicate an enhancement of 10-fold for the CO2/H2 reaction rate and 2-fold for the CO/H2 reaction rate for the Co/TiO2 treated at 250 °C in H2 versus Co/TiO2 treated at 450 °C. Inversely, the activity of cobalt supported on SiO2 has a higher turnover frequency when cobalt is metallic. The product distributions could be tuned depending on the support and the oxidation state of cobalt. For oxidized cobalt on TiO2, we observed an increase of methane production for the CO2/H2 reaction whereas it is more selective to unsaturated products for the CO/H2 reaction. In situ investigation of the catalysts indicated wetting of the TiO2 support by CoOx and partial encapsulation of metallic Co by TiO2?x.}, | |
| number = {6}, | |
| urldate = {2015-08-15}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Melaet, Gérôme and Ralston, Walter T. and Li, Cheng-Shiuan and Alayoglu, Selim and An, Kwangjin and Musselwhite, Nathan and Kalkan, Bora and Somorjai, Gabor A.}, | |
| month = feb, | |
| year = {2014}, | |
| pages = {2260--2263}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QMQS53PS/Melaet et al. - 2014 - Evidence of Highly Active Cobalt Oxide Catalyst fo.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/S5AWQW79/ja412447q.html:text/html} | |
| } | |
| @article{chepulskii_first-principles_2009, | |
| title = {First-principles solubilities of alkali and alkaline-earth metals in {Mg}-{B} alloys}, | |
| volume = {79}, | |
| issn = {1098-0121, 1550-235X}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.79.134203}, | |
| doi = {10.1103/PhysRevB.79.134203}, | |
| number = {13}, | |
| urldate = {2012-03-12}, | |
| journal = {Physical Review B}, | |
| author = {Chepulskii, Roman and Curtarolo, Stefano}, | |
| month = apr, | |
| year = {2009} | |
| } | |
| @article{inoglu_identification_2011, | |
| title = {Identification of {Sulfur}-{Tolerant} {Bimetallic} {Surfaces} {Using} {DFT} {Parametrized} {Models} and {Atomistic} {Thermodynamics}}, | |
| volume = {1}, | |
| url = {http://dx.doi.org/10.1021/cs200039t}, | |
| doi = {10.1021/cs200039t}, | |
| abstract = {The identification of sulfur-tolerant alloys for catalytic applications is difficult due to the combinatorially large number of alloy compositions and surface structures that may be considered. Density functional theory calculations (DFT) are not fast enough to enumerate all the possible structures and their sulfur tolerance. In this work, a DFT parametrized algebraic model that accounts for structure and composition was used to estimate the d-band properties and sulfur adsorption energies of 370 transition metal-based bimetallic alloy surfaces. The estimated properties were validated by DFT calculations for 110 of the surface structures. We then utilized an atomistic thermodynamic framework that includes surface segregation, the presence of adsorbates, and effects of environmental conditions to identify alloy compositions and structures with enhanced sulfur tolerance that are likely to be stable under the environmental conditions. As a case study, we show how this database can be used to identify sulfur-tolerant Cu-based catalysts and compare the results with what is known about these catalysts experimentally.}, | |
| number = {4}, | |
| urldate = {2015-03-08}, | |
| journal = {ACS Catalysis}, | |
| author = {İnoğlu, Nilay and Kitchin, John R.}, | |
| month = apr, | |
| year = {2011}, | |
| pages = {399--407}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/B58I5JG9/İnoğlu and Kitchin - 2011 - Identification of Sulfur-Tolerant Bimetallic Surfa.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2ND96UJF/cs200039t.html:text/html} | |
| } | |
| @article{thomas_calculation_1927, | |
| title = {The calculation of atomic fields}, | |
| volume = {23}, | |
| doi = {10.1017/S0305004100011683}, | |
| number = {05}, | |
| journal = {Mathematical Proceedings of the Cambridge Philosophical Society}, | |
| author = {Thomas, L. H.}, | |
| year = {1927}, | |
| pages = {542--548} | |
| } | |
| @article{goeke_model_2007, | |
| title = {Model oxide supports for studies of catalyst sintering at elevated temperatures}, | |
| volume = {46}, | |
| url = {http://dx.doi.org/10.1007/s11244-007-0309-5}, | |
| doi = {10.1007/s11244-007-0309-5}, | |
| abstract = {Sintering is one of the most important causes for loss of catalytic activity when catalysts are subjected to elevated temperatures, | |
| as in automotive exhaust or during catalytic combustion. Herein we report a novel form of model catalyst for sintering studies | |
| at elevated temperatures. These model catalysts based on disks of SiO2 (quartz) and Al2O3 (sapphire) allow sintering temperatures of {\textgreater} 900 �C to be studied. High resolution scanning electron microscopy (SEM) was | |
| used for the study of these catalysts. Using modern in-lens backscatter electron detection operating at low voltages, high | |
| contrast images can be obtained of the metal catalyst on these model oxide supports. Model catalysts make it possible to observe | |
| the same area of the sample, before and after sintering, which is essential to gain mechanistic insights into the sintering | |
| phenomena. Our results show that while Ostwald ripening is the dominant mechanism for Pd sintering at 900 �C, we see evidence | |
| for the migration of particles as large as 50 nm on the alumina surface.}, | |
| number = {1}, | |
| urldate = {2010-06-08}, | |
| journal = {Topics in Catalysis}, | |
| author = {Goeke, Ronald and Datye, Abhaya}, | |
| year = {2007}, | |
| pages = {3--9} | |
| } | |
| @article{kostelnik_pd100-55r27o_2007, | |
| title = {The {Pd}(100)-(5×5){R}27°–{O} surface oxide: {A} {LEED}, {DFT} and {STM} study}, | |
| volume = {601}, | |
| issn = {00396028}, | |
| shorttitle = {The {Pd}(100)-(5×5){R}27°–{O} surface oxide}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&colname=WOS&search_mode=CitingArticles&qid=24&SID=N1lILgijLnFDGk18Mim&page=2&doc=20}, | |
| doi = {10.1016/j.susc.2007.01.026}, | |
| number = {6}, | |
| urldate = {2009-08-20}, | |
| journal = {Surface Science}, | |
| author = {Kostelník, Petr and Seriani, Nicola and Kresse, Georg and Mikkelsen, Anders and Lundgren, Edvin and Blum, Volker and Šikola, Tomáš and Varga, Peter and Schmid, Michael}, | |
| month = mar, | |
| year = {2007}, | |
| keywords = {Notable because they introduce naming of PdO oxide atoms}, | |
| pages = {1574--1581} | |
| } | |
| @book{jackson_classical_1975, | |
| address = {New York}, | |
| edition = {2 edition}, | |
| title = {Classical {Electrodynamics}, 2nd {Edition}}, | |
| isbn = {978-0-471-43132-9}, | |
| abstract = {This edition refines and improves the first edition. It treats the present experimental limits on the mass of photon and the status of linear superposition, and introduces many other innovations.}, | |
| language = {English}, | |
| publisher = {Wiley}, | |
| author = {Jackson, John David}, | |
| month = oct, | |
| year = {1975} | |
| } | |
| @book{frenkel_understanding_2002, | |
| address = {San Diego}, | |
| edition = {2nd ed.}, | |
| title = {Understanding molecular simulation : from algorithms to applications}, | |
| isbn = {978-0-12-267351-1}, | |
| shorttitle = {Understanding molecular simulation}, | |
| publisher = {Academic Press}, | |
| author = {Frenkel, Daan}, | |
| year = {2002} | |
| } | |
| @book{cornils_catalysis_2003, | |
| address = {Weinheim}, | |
| edition = {Auflage: 2}, | |
| title = {Catalysis from {A} to {Z}: {A} {Concise} {Encyclopedia}}, | |
| isbn = {978-3-527-30373-1}, | |
| shorttitle = {Catalysis from {A} to {Z}}, | |
| abstract = {"Catalysis from Abzymes to Zeolite": the successful encyclopedia now in its second, updated and enlarged edition with 30 per cent more content. Designed as a first-stop source for chemists, biochemists, physicists, and engineers whose permanent or occasional interest lies in catalysis, the encyclopedia is at once comprehensive, succinct and easy to use. More than 180 top scientists from all over the world have contributed a total of over 4,600 entries with 1600 cross references - providing important information, 11,000 citations and numerous process schemes on all aspects of bio-, heterogeneous and homogeneous catalysis, as well as on analytical methods and techniques, and industrial processes. The international significance of this work is underlined by the fact that the keywords are also given in German and French.}, | |
| language = {Englisch}, | |
| publisher = {Wiley-VCH}, | |
| author = {Cornils, Boy and Herrmann, Wolfgang A. and Schlögl, Robert and Wong, Chi-Huey}, | |
| year = {2003} | |
| } | |
| @article{kara_off-lattice_2009-1, | |
| title = {Off-lattice self-learning kinetic {Monte} {Carlo}: application to 2D cluster diffusion on the fcc(111) surface}, | |
| volume = {21}, | |
| issn = {0953-8984}, | |
| shorttitle = {Off-lattice self-learning kinetic {Monte} {Carlo}}, | |
| url = {http://iopscience.iop.org/0953-8984/21/8/084213}, | |
| doi = {10.1088/0953-8984/21/8/084213}, | |
| abstract = {We report developments of the kinetic Monte Carlo (KMC) method with improved accuracy and increased versatility for the description of atomic diffusivity on metal surfaces. The on-lattice constraint built into our recently proposed self-learning KMC (SLKMC) (Trushin et al 2005 Phys. Rev. B 72 115401) is released, leaving atoms free to occupy 'off-lattice' positions to accommodate several processes responsible for small-cluster diffusion, periphery atom motion and heteroepitaxial growth. This technique combines the ideas embedded in the SLKMC method with a new pattern-recognition scheme fitted to an off-lattice model in which relative atomic positions are used to characterize and store configurations. Application of a combination of the 'drag' and the repulsive bias potential (RBP) methods for saddle point searches allows the treatment of concerted cluster, and multiple- and single-atom, motions on an equal footing. This tandem approach has helped reveal several new atomic mechanisms which contribute to cluster migration. We present applications of this off-lattice SLKMC to the diffusion of 2D islands of Cu (containing 2–30 atoms) on Cu and Ag(111), using the interatomic potential from the embedded-atom method. For the hetero-system Cu/Ag(111), this technique has uncovered mechanisms involving concerted motions such as shear, breathing and commensurate–incommensurate occupancies. Although the technique introduces complexities in storage and retrieval, it does not introduce noticeable extra computational cost.}, | |
| language = {en}, | |
| number = {8}, | |
| urldate = {2014-06-08}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Kara, Abdelkader and Trushin, Oleg and Yildirim, Handan and Rahman, Talat S.}, | |
| month = feb, | |
| year = {2009}, | |
| pages = {084213} | |
| } | |
| @article{belton_n_1993, | |
| title = {N + {N} → {N}2 {Reaction} {Rates} on {Rh}(111)}, | |
| volume = {144}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951783713291}, | |
| doi = {10.1006/jcat.1993.1329}, | |
| abstract = {We have studied the reaction of N atoms adsorbed on Rh(111) to make gas phase N2, using a combination of temperature programmed desorption and kinetic modeling. Electron beam dissociation of adsorbed NO was used to prepare surfaces with the highest N atom coverages (≅0.5 monolayer) yet reported. Surfaces with coadsorbed N and O were also studied. Our experiments and modeling show that N atoms desorb as N2 from Rh(111) in at least three distinct desorption states with reaction rates that vary by about four orders of magnitude. Comparison of the N2 formation rates reported here with those measured during reaction of CO and NO at 16 Torr shows that under reaction conditions the surface most likely has an intermediate coverage of nitrogen atoms. In addition, our results show that at high N atom coverages N2 is formed at least 50 × faster than under reaction conditions, indicating that N atom recombination is not the rate limiting step in the reduction of NO by CO over Rh(111).}, | |
| number = {1}, | |
| urldate = {2015-02-06}, | |
| journal = {Journal of Catalysis}, | |
| author = {Belton, D. N. and Dimaggio, C. L. and Ng, K. Y. S.}, | |
| month = nov, | |
| year = {1993}, | |
| pages = {273--284} | |
| } | |
| @article{stampfl_surface_2005, | |
| title = {Surface processes and phase transitions from ab initio atomistic thermodynamics and statistical mechanics}, | |
| volume = {105}, | |
| issn = {0920-5861}, | |
| url = {http://www.sciencedirect.com/science/article/B6TFG-4GDK9VR-1/2/0014f14d63d0305a8f608b8eebada845}, | |
| doi = {10.1016/j.cattod.2005.04.015}, | |
| abstract = {Knowledge of the surface composition and atomic geometry is a prerequisite for understanding the physical and chemical properties of modern materials such as those used in, for example, heterogeneous catalysis, corrosion resistance, sensors, and fuel cells. To understand the function of surfaces under realistic conditions, it is crucial to take into account the influence of environmental gas at finite (possibly high) temperatures and pressures. Recent experimental and theoretical studies have shown that when transition metal surfaces are exposed to high oxygen pressures, thin oxide-like structures can form which may have little similarity to the bulk oxides, and thus possess unique chemical and physical properties. Given that technological oxidation catalysis typically involves oxygen-rich conditions, such structures may be present, and in fact be the active material for the reaction, as opposed to the traditionally believed pure metal. Using the approach of ab initio atomistic thermodynamics, free energy phase-diagrams for oxygen/transition metal systems in (T, p)-space ranging from ultra-high vacuum to technically relevant pressures, p, and temperatures, T, are discussed. In addition, results of ab initio statistical mechanical schemes, namely, the Lattice-gas Hamiltonian plus Monte Carlo (MC) simulations, are presented for oxygen/transition metal and alkali-atom/metal systems, where for the latter, the recently introduced "Wang-Landau" algorithm is employed, which affords an accurate estimation of the density of (configurational) states, therefore allowing a direct determination of all major thermodynamic functions.}, | |
| number = {1}, | |
| urldate = {2011-03-03}, | |
| journal = {Catalysis Today}, | |
| author = {Stampfl, Catherine}, | |
| month = jul, | |
| year = {2005}, | |
| keywords = {Atomistic thermodynamics, Phase transition, Surface}, | |
| pages = {17--35}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7BDGBBQ8/Stampfl - 2005 - Surface processes and phase transitions from ab in.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/C7Q5TBV6/Stampfl - 2005 - Surface processes and phase transitions from ab in:} | |
| } | |
| @article{vattulainen_memory_1999, | |
| title = {Memory effects and coverage dependence of surface diffusion in a model adsorption system}, | |
| volume = {59}, | |
| url = {http://link.aps.org/abstract/PRB/v59/p7697}, | |
| doi = {10.1103/PhysRevB.59.7697}, | |
| abstract = {We study the coverage dependence of surface diffusion coefficients for a strongly interacting adsorption system O/W(110) via Monte Carlo simulations of a lattice-gas model. In particular, we consider the nature and emergence of memory effects as contained in the corresponding correlation factors in tracer and collective diffusion. We show that memory effects can be very pronounced deep inside the ordered phases and in regions close to first and second order phase transition boundaries. Particular attention is paid to the details of the time dependence of memory effects. The memory effect in tracer diffusion is found to decay following a power law after an initial transient period. This behavior persists until the hydrodynamic regime is reached, after which the memory effect decays exponentially. The time required to reach the hydrodynamical regime and the related exponential decay is strongly influenced by both the critical effects related to long-wavelength fluctuations and the local order in the overlayer. We also analyze the influence of the memory effects on the effective diffusion barriers extracted from the Arrhenius analysis. For tracer diffusion, we find that the contribution from memory effects can be as large as 50\% to the total barrier. For collective diffusion, the role of memory effects is in general less pronounced.}, | |
| number = {11}, | |
| urldate = {2009-05-20}, | |
| journal = {Physical Review B}, | |
| author = {Vattulainen, I. and Ying, S. C. and Ala-Nissila, T. and Merikoski, J.}, | |
| month = mar, | |
| year = {1999}, | |
| note = {Copyright (C) 2009 The American Physical Society; Please report any problems to prola@aps.org}, | |
| pages = {7697}, | |
| annote = {Yet to read}, | |
| file = {PROLA Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/AIJHUNFB/p7697_1.html:text/html} | |
| } | |
| @article{reese_monte_2001, | |
| title = {Monte {Carlo} {Algorithms} for {Complex} {Surface} {Reaction} {Mechanisms}: {Efficiency} and {Accuracy}}, | |
| volume = {173}, | |
| issn = {0021-9991}, | |
| shorttitle = {Monte {Carlo} {Algorithms} for {Complex} {Surface} {Reaction} {Mechanisms}}, | |
| url = {http://www.sciencedirect.com/science/article/B6WHY-45BC25V-2M/2/98e6d060c8380cde1982eafbee2f6e93}, | |
| doi = {10.1006/jcph.2001.6877}, | |
| abstract = {A continuous-time Monte Carlo (CTMC) algorithm with lists of neighbors and local update (tree-type architecture) for simulating the dynamics and stationary pattern formation of complex surface reaction mechanisms is discussed. Two additional CTMC algorithms, often used in the literature, are also presented. The computational efficiency of these CTMC algorithms is compared to a null-event algorithm for the CO oxidation on a Pt(100) surface by direct numerical simulations. Furthermore, we have derived simple formulas for the real time advanced using the null-event algorithm and the CTMC with local update algorithm for the infinitely fast and finite CO oxidation kinetics as well as a unimolecular surface reaction. We have found that the proposed CTMC algorithm with classes and local update can be much faster than the traditional null-event algorithms by orders of magnitude, when stiffness occurs (rare event dynamics). In addition, we address the computational accuracy of Monte Carlo algorithms, due to limited resolution caused by finite lattice sizes, for key intermediate species in a complex reaction mechanism. It is shown that surface concentrations below the resolution of the lattice and corresponding reaction rates can accurately be calculated through the use of a time-weighted average of reaction rates.}, | |
| number = {1}, | |
| journal = {Journal of Computational Physics}, | |
| author = {Reese, J. S. and Raimondeau, S. and Vlachos, D. G.}, | |
| month = oct, | |
| year = {2001}, | |
| pages = {302--321}, | |
| annote = {{\textbackslash}textlessp{\textbackslash}textgreaterTechnical overview over several ways of implementing kMC. Most importantly describes idea of how to make O(1) efficient{\textbackslash}textless/p{\textbackslash}textgreater} | |
| } | |
| @article{seriani_first-principles_2009, | |
| title = {A first-principles study of bulk oxide formation on {Pd}(100)}, | |
| volume = {131}, | |
| issn = {0021-9606}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=WOS&search_mode=GeneralSearch&qid=50&SID=Y1pF8kfpECCiMcA7HmI&page=1&doc=1}, | |
| doi = {10.1063/1.3187935}, | |
| abstract = {The catalytic oxidation activity of palladium is influenced by the oxidation state of the metal. Under technologically relevant conditions, bulk and surface oxides may form and decompose. By employing first-principles calculations based on density functional theory, we have investigated the transition from the surface oxide to the bulk oxide on Pd(100). We show that the most stable orientation of the oxide film is PdO(101)@Pd(100) at any film thickness. The monolayer has unique electronic, chemical, and thermodynamic properties in comparison to thicker oxide films. In particular, carbon monoxide adsorbs by similar to 0.3 eV more strongly on thicker oxides than on the surface oxide, a fact that should influence the catalytical activity. Finally, we show that a simple model employing density functional theory energies predicts a Stranski-Krastanov growth mode for the oxide film, with a critical thickness of 1 ML. Our results give a framework for the interpretation of experiments of Pd oxide growth.}, | |
| number = {5}, | |
| urldate = {2009-09-10}, | |
| journal = {JOURNAL OF CHEMICAL PHYSICS}, | |
| author = {Seriani, N and Harl, J and Mittendorfer, F and Kresse, G}, | |
| month = aug, | |
| year = {2009} | |
| } | |
| @article{kohn_self-consistent_1965, | |
| title = {Self-{Consistent} {Equations} {Including} {Exchange} and {Correlation} {Effects}}, | |
| volume = {140}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRev.140.A1133}, | |
| doi = {10.1103/PhysRev.140.A1133}, | |
| abstract = {From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to self-consistent equations analogous to the Hartree and Hartree-Fock equations, respectively. In these equations the exchange and correlation portions of the chemical potential of a uniform electron gas appear as additional effective potentials. (The exchange portion of our effective potential differs from that due to Slater by a factor of 2/3.) Electronic systems at finite temperatures and in magnetic fields are also treated by similar methods. An appendix deals with a further correction for systems with short-wavelength density oscillations.}, | |
| number = {4A}, | |
| urldate = {2010-07-09}, | |
| journal = {Physical Review}, | |
| author = {Kohn, W. and Sham, L. J.}, | |
| month = nov, | |
| year = {1965}, | |
| pages = {A1133} | |
| } | |
| @article{rossmeisl_modeling_2008, | |
| title = {Modeling the electrified solid–liquid interface}, | |
| volume = {466}, | |
| issn = {0009-2614}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0009261408013754}, | |
| doi = {10.1016/j.cplett.2008.10.024}, | |
| abstract = {A detailed atomistic model based on density functional theory calculations is presented of the charged solid–electrolyte interface. Having protons solvated in a water bilayer outside a Pt(1 1 1) slab with excess electrons, we show how the interface capacitance is well described and how the work function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky reaction for hydrogen oxidation over a Pt(1 1 1) electrode as an example.}, | |
| number = {1–3}, | |
| urldate = {2015-08-10}, | |
| journal = {Chemical Physics Letters}, | |
| author = {Rossmeisl, Jan and Skúlason, Egill and Björketun, Mårten E. and Tripkovic, Vladimir and Nørskov, Jens K.}, | |
| month = nov, | |
| year = {2008}, | |
| pages = {68--71}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/C34ZUX9V/Rossmeisl et al. - 2008 - Modeling the electrified solid–liquid interface.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WX8HR2FV/S0009261408013754.html:text/html} | |
| } | |
| @article{millar_infrared_1992, | |
| title = {Infrared study of {CO}, {CO}2, {H}2 and {H}2O interactions on potassium-promoted reduced and oxidised silica-supported copper catalysts}, | |
| volume = {88}, | |
| issn = {1364-5455}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/1992/ft/ft9928801477}, | |
| doi = {10.1039/FT9928801477}, | |
| abstract = {FTIR spectra are reported of CO, CO2, H2 and H2O on silica-supported potassium, copper and potassium–copper catalysts. Adsorption of CO on a potassium/silica catalyst resulted in the formation of complexed CO moieties. Whereas exposure of CO2 to the same catalyst produced bands ascribed to CO–2, bidentate carbonate and complexed CO species.Fully oxidised copper/silica surfaces gave bands due to CO on CuO and isolated Cu2+ cations on silica. Addition of potassium to this catalyst removed a peak attributed to CO adsorption on isolated Cu2+ cations and red-shifted the maximum ascribed to CO adsorbed on CuO.For a reduced copper/silica catalyst bands due to adsorbed CO on both high and low index planes were red-shifted by 10 cm–1 in the presence of potassium, although the strength of the Cu—CO bond did not appear to be increased concomitantly. An explanation in terms of an electrostatic effect between potassium and adsorbed CO is forwarded. A small maximum at ca. 1510 cm–1 for the reduced catalyst increased substantially upon exposing CO to a reoxidised promoted catalyst. Correspondingly, CO2 adsorption allowed the identification of two distinct carboxylate species, one of which was located at an interfacial site between copper and potassium oxide.Carboxylate species reacted with hydrogen at 295 K, on a reduced copper surface, to produce predominantly unidentate formate on potassium. In contrast no interaction was detected on a reoxidised copper catalyst at 295 K until a fraction of the copper surface was in a reduced state. Furthermore the interaction of polar water molecules with carboxylate species resulted in a perturbation of this structure which gave lower CO stretching frequencies.}, | |
| language = {en}, | |
| number = {10}, | |
| urldate = {2015-08-31}, | |
| journal = {Journal of the Chemical Society, Faraday Transactions}, | |
| author = {Millar, Graeme J. and Rochester, Colin H. and Waugh, Kenneth C.}, | |
| month = jan, | |
| year = {1992}, | |
| pages = {1477--1488}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/D5HKS8UM/Millar et al. - 1992 - Infrared study of CO, CO2, H2 and H2O interactions.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VP6588EM/ft9928801477.html:text/html} | |
| } | |
| @article{poblete_coupling_2010, | |
| title = {Coupling different levels of resolution in molecular simulations}, | |
| volume = {132}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v132/i11/p114101/s1&Agg=doi}, | |
| doi = {10.1063/1.3357982}, | |
| number = {11}, | |
| urldate = {2011-05-30}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Poblete, Simón and Praprotnik, Matej and Kremer, Kurt and Delle Site, Luigi}, | |
| year = {2010}, | |
| pages = {114101} | |
| } | |
| @article{casella_electrochemical_2004, | |
| title = {Electrochemical reduction of {NO}3− and {NO}2− on a composite copper thallium electrode in alkaline solutions}, | |
| volume = {568}, | |
| issn = {1572-6657}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0022072804000567}, | |
| doi = {10.1016/j.jelechem.2004.01.021}, | |
| abstract = {The electrochemical behaviour of the copper–thallium composite film has been investigated in 10 mM NaOH solutions towards the electroreduction of nitrate and nitrite ions in the range of potentials between 0.0 and −1.4 V vs. SCE. The Cu45Tl55 binary films exhibited a higher electrocatalytic activity for the reduction of NO3− and NO2− than pure copper and thallium electrodeposited films. The presence of thallium species in the composite film causes a marked increase of the roughness factor with subsequent increase of the catalytic response due to the nitrate and nitrite reduction. Alternatively, thallium particles act as promoters of NO3− and NO2− adsorption on the electrode surface with their subsequent accumulation on the surface catalytic centres and increase of the cathodic currents. | |
| Under pulsed chronoamperometric detection (PCD) using a selected waveform of potentials of 0.0 V (Eads) for 200 ms (tads) and −1.3 V (Edet) for 400 ms (tdet), the Cu45Tl55 composite electrode exhibits interesting cathodic currents upon nitrate and nitrite addition. The detection limits (S/N=2), evaluated in PCD conditions for nitrate and nitrite ions were 190 and 250 μM, respectively.}, | |
| urldate = {2015-10-16}, | |
| journal = {Journal of Electroanalytical Chemistry}, | |
| author = {Casella, Innocenzo G. and Gatta, Maria}, | |
| month = jul, | |
| year = {2004}, | |
| keywords = {Copper, Electroreduction, Nitrate, Nitrite, Thallium}, | |
| pages = {183--188} | |
| } | |
| @article{witte_vacuum_2005, | |
| title = {Vacuum level alignment at organic/metal junctions: “{Cushion}” effect and the interface dipole}, | |
| volume = {87}, | |
| issn = {0003-6951, 1077-3118}, | |
| shorttitle = {Vacuum level alignment at organic/metal junctions}, | |
| url = {http://scitation.aip.org/content/aip/journal/apl/87/26/10.1063/1.2151253}, | |
| doi = {10.1063/1.2151253}, | |
| abstract = {The electronic level alignment of various organic molecules on metal surfaces has been determined by a combined experimental and theoretical effort. Using ab initio electronic structure calculations, it is demonstrated that the commonly observed interface dipole is largely due to a quantum-mechanical phenomenon resulting from exchange repulsion. Surprisingly, this physical effect, also referred to as Pauli repulsion dominates even in the case of aromatic molecules on Cu and Ausurfaces, i.e., on interfaces that are of key importance in molecular electronics.}, | |
| number = {26}, | |
| urldate = {2015-05-07}, | |
| journal = {Applied Physics Letters}, | |
| author = {Witte, Gregor and Lukas, Simon and Bagus, Paul S. and Wöll, Christof}, | |
| month = dec, | |
| year = {2005}, | |
| keywords = {Copper, copper, Density functional theory, gold, Metal surfaces, Molecule surface interactions}, | |
| pages = {263502}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QQ9IWGEZ/Witte et al. - 2005 - Vacuum level alignment at organicmetal junctions.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CCIA245N/1.html:text/html} | |
| } | |
| @article{flores-camacho_adsorption_2011, | |
| title = {Adsorption energetics of {CO} on supported {Pd} nanoparticles as a function of particle size by single crystal microcalorimetry}, | |
| volume = {13}, | |
| issn = {1463-9076, 1463-9084}, | |
| url = {http://pubs.rsc.org.eaccess.ub.tum.de/en/content/articlehtml/2011/cp/c1cp21677e}, | |
| doi = {10.1039/c1cp21677e}, | |
| number = {37}, | |
| urldate = {2013-02-19}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Flores-Camacho, J. M. and Fischer-Wolfarth, J.-H. and Peter, M. and Campbell, C. T. and Schauermann, S. and Freund, H.-J.}, | |
| year = {2011}, | |
| pages = {16800} | |
| } | |
| @article{hanggi_reaction-rate_1990, | |
| title = {Reaction-rate theory: fifty years after {Kramers}}, | |
| volume = {62}, | |
| shorttitle = {Reaction-rate theory}, | |
| url = {http://link.aps.org/doi/10.1103/RevModPhys.62.251}, | |
| doi = {10.1103/RevModPhys.62.251}, | |
| abstract = {The calculation of rate coefficients is a discipline of nonlinear science of importance to much of physics, chemistry, engineering, and biology. Fifty years after Kramers' seminal paper on thermally activated barrier crossing, the authors report, extend, and interpret much of our current understanding relating to theories of noise-activated escape, for which many of the notable contributions are originating from the communities both of physics and of physical chemistry. Theoretical as well as numerical approaches are discussed for single- and many-dimensional metastable systems (including fields) in gases and condensed phases. The role of many-dimensional transition-state theory is contrasted with Kramers' reaction-rate theory for moderate-to-strong friction; the authors emphasize the physical situation and the close connection between unimolecular rate theory and Kramers' work for weakly damped systems. The rate theory accounting for memory friction is presented, together with a unifying theoretical approach which covers the whole regime of weak-to-moderate-to-strong friction on the same basis (turnover theory). The peculiarities of noise-activated escape in a variety of physically different metastable potential configurations is elucidated in terms of the mean-first-passage-time technique. Moreover, the role and the complexity of escape in driven systems exhibiting possibly multiple, metastable stationary nonequilibrium states is identified. At lower temperatures, quantum tunneling effects start to dominate the rate mechanism. The early quantum approaches as well as the latest quantum versions of Kramers' theory are discussed, thereby providing a description of dissipative escape events at all temperatures. In addition, an attempt is made to discuss prominent experimental work as it relates to Kramers' reaction-rate theory and to indicate the most important areas for future research in theory and experiment.}, | |
| number = {2}, | |
| urldate = {2010-04-27}, | |
| journal = {Reviews of Modern Physics}, | |
| author = {Hänggi, Peter and Talkner, Peter and Borkovec, Michal}, | |
| month = apr, | |
| year = {1990}, | |
| pages = {251} | |
| } | |
| @article{blum_ab_2009, | |
| title = {Ab initio molecular simulations with numeric atom-centered orbitals}, | |
| volume = {180}, | |
| issn = {00104655}, | |
| url = {http://linkinghub.elsevier.com/retrieve/pii/S0010465509002033}, | |
| doi = {10.1016/j.cpc.2009.06.022}, | |
| number = {11}, | |
| journal = {Computer Physics Communications}, | |
| author = {Blum, Volker and Gehrke, Ralf and Hanke, Felix and Havu, Paula and Havu, Ville and Ren, Xinguo and Reuter, Karsten and Scheffler, Matthias}, | |
| month = nov, | |
| year = {2009}, | |
| pages = {2175--2196} | |
| } | |
| @article{engenhart-cabillic_clinicopathologic_2006, | |
| title = {Clinicopathologic features of aggressive meningioma emphasizing the role of radiotherapy in treatment}, | |
| volume = {182}, | |
| doi = {10.1007/s00066-006-1555-3}, | |
| abstract = {Background and Purpose: Although meningiomas are typically benign, they occasionally behave in an aggressive fashion and carry a less favorable prognosis. The aim of this study was to review the clinical, radiologic and histopathologic features of these aggressive variants as well as the outcome after multimodality therapy. Patients and Methods: 16 patients with atypical meningiomas (n = 11) and anaplastic meningiomas (n = 5) were treated in the Departments of Neurosurgery and Radiation Oncology at the University Hospital of Philipps University Marburg, Germany, between 1997 and 2003. Tumor grading was based on new WHO criteria. There were eleven men and five women with a mean age of 54 years. The median follow-up period was 34 months. Results: A total of 24 surgical procedures were performed for these 16 patients. Only seven patients underwent postoperative fractionated stereotactic radiotherapy. Patients with atypical meningioma received radiotherapy only for the recurrent disease. Six patients (37.5\%) experienced tumor recurrence after a mean period of 27.2 months in spite of gross total resection. Radiographic findings suggestive of aggressiveness were observed mostly with WHO grade III meningiomas. By comparing the proliferation rate in four cases with atypical meningioma operated twice, the recurrent tumor had a higher proliferation rate than the first tumor in three cases. A special proliferation pattern was noticed in MIB-1 with anaplastic meningiomas. The mean overall survival period was 66.5 months. There was no mortality among patients with atypical meningioma, while four out of five patients with anaplastic meningioma died during follow-up. Conclusion: Considering the higher rate of recurrence in aggressive meningiomas even after radical surgical excision and the possibility that the recurrent tumor is more aggressive than the original one, surgery should be combined with postoperative fractionated radiotherapy to improve local tumor control. The peculiar focal expression patterns of anaplastic meningioma in MIB-1 might be a marker of such malignant development.}, | |
| number = {11}, | |
| journal = {Strahlentherapie Und Onkologie}, | |
| author = {Engenhart-Cabillic, Rita and Farhoud, Ahmed and Sure, Ulrich and Heinze, Stefan and Henzel, Martin and Mennel, Hans-Dieter and Bertalanffy, Helmut}, | |
| month = nov, | |
| year = {2006}, | |
| note = {WOS:000242163300003}, | |
| pages = {641--646} | |
| } | |
| @article{wellendorff_mbeef:_2014, | |
| title = {{mBEEF}: {An} accurate semi-local {Bayesian} error estimation density functional}, | |
| volume = {140}, | |
| issn = {0021-9606, 1089-7690}, | |
| shorttitle = {{mBEEF}}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/140/14/10.1063/1.4870397}, | |
| doi = {10.1063/1.4870397}, | |
| abstract = {We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian error estimation functional framework [J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B85, 235149 (2012)]. The functional is designed to give reasonably accurate density functional theory (DFT) predictions of a broad range of properties in materials physics and chemistry, while exhibiting a high degree of transferability. Particularly, it improves upon solid cohesive energies and lattice constants over the BEEF-vdW functional without compromising high performance on adsorption and reaction energies. We thus expect it to be particularly well-suited for studies in surface science and catalysis. An ensemble of functionals for error estimation in DFT is an intrinsic feature of exchange-correlation models designed this way, and we show how the Bayesian ensemble may provide a systematic analysis of the reliability of DFT based simulations.}, | |
| number = {14}, | |
| urldate = {2014-12-11}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Wellendorff, Jess and Lundgaard, Keld T. and Jacobsen, Karsten W. and Bligaard, Thomas}, | |
| month = apr, | |
| year = {2014}, | |
| keywords = {Adsorption, Data sets, Density functional theory, Exchange correlation functionals, Materials properties}, | |
| pages = {144107}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TQCFU3GK/Wellendorff et al. - 2014 - mBEEF An accurate semi-local Bayesian error estim.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Z6XKIIUQ/1.html:text/html} | |
| } | |
| @article{rieder_helium_1985, | |
| title = {A helium diffraction study of the p(2X2) phase of oxygen on {Pd}(100)}, | |
| volume = {150}, | |
| issn = {0167-2584}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0167258485912137}, | |
| doi = {10.1016/0167-2584(85)91213-7}, | |
| abstract = {The p(2X2) ordered structure of oxygen on Pd(100) was investigated with He diffraction. Best-fit intensity calculations of the very rich diffraction spectra yield a corrugation amplitude of 0.68 Å for the oxygen adatom hills, ard require the oxygens to be located in the fourfold coordinated hollows. Surface charge-density calculations were performed in analogy to the well-studied O/Ni(100) system by superposition of atomic charge densities, taking into account the oxygen adatoms in a singly negative state. The corrugation amplitude measured was reproduced with the oxygens ∼0.9 Å above the topmost palladium layer.}, | |
| number = {1}, | |
| urldate = {2012-06-04}, | |
| journal = {Surface Science Letters}, | |
| author = {Rieder, K.H. and Stocker, W.}, | |
| month = feb, | |
| year = {1985}, | |
| pages = {L66--L70} | |
| } | |
| @article{lechner_nonlinear_2010, | |
| title = {Nonlinear reaction coordinate analysis in the reweighted path ensemble}, | |
| volume = {133}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v133/i17/p174110/s1&Agg=doi}, | |
| doi = {10.1063/1.3491818}, | |
| number = {17}, | |
| urldate = {2010-11-10}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Lechner, Wolfgang and Rogal, Jutta and Juraszek, Jarek and Ensing, Bernd and Bolhuis, Peter G.}, | |
| year = {2010}, | |
| pages = {174110} | |
| } | |
| @article{lee_ab_1993, | |
| title = {Ab initio studies on the structural and dynamical properties of ice}, | |
| volume = {47}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.47.4863}, | |
| doi = {10.1103/PhysRevB.47.4863}, | |
| abstract = {The structural and dynamical properties of cubic H2O and D2O ice phases are studied using ab initio molecular dynamics combined with ultrasoft pseudopotentials. Phonon frequencies are extracted from the velocity autocorrelation functions; contributions from different normal modes in the phonon spectra are separated and easily identified. For the low-pressure phases, the agreement with the experimental data is reasonable and the isotope effects are well reproduced. High-pressure phases are also studied. The equations of state for cubic ice (ice Ic), and for the ice VII-VIII-X family, are calculated. It is found that the local-density approximation must be augmented with gradient corrections in order to obtain a proper description of the hydrogen bond. Finally, the hydrogen-bond symmetrization, which is responsible for the transition from ice VII-VIII to ice X, is studied and is predicted to occur at 49 GPa. The nature of the phase transition is found to be that of a mode-softening transition. The corresponding symmetrization is also studied in ice Ic, but it is found to occur at a pressure of 7 GPa at which ice Ic is unstable with respect to denser phases.}, | |
| number = {9}, | |
| urldate = {2014-04-28}, | |
| journal = {Physical Review B}, | |
| author = {Lee, Changyol and Vanderbilt, David and Laasonen, Kari and Car, R. and Parrinello, M.}, | |
| month = mar, | |
| year = {1993}, | |
| pages = {4863--4872} | |
| } | |
| @article{sanchez_generalized_1984, | |
| title = {Generalized cluster description of multicomponent systems}, | |
| volume = {128}, | |
| issn = {0378-4371}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0378437184900967}, | |
| doi = {10.1016/0378-4371(84)90096-7}, | |
| abstract = {A general formalism for the description of configurational cluster functions in multicomponent systems is developed. The approach is based on the description of configurational cluster functions in terms of an orthogonal basis in the multidimensional space of discrete spin variables. The formalism is used to characterize the reduced density matrices (or cluster probability densities) and the free energy functional obtained in the Cluster Variation Method approximation. For the particular representation chosen, the expectation values of the base functions are the commonly used multisite correlation functions. The latter form an independent set of variational parameters for the free energy which, in general, facilitates the minimization procedure. A new interpretation of the Cluster Variation Method as a self-consistency relation on the renormalized cluster energies is also presented.}, | |
| number = {1–2}, | |
| urldate = {2012-02-08}, | |
| journal = {Physica A: Statistical Mechanics and its Applications}, | |
| author = {Sanchez, J.M. and Ducastelle, F. and Gratias, D.}, | |
| month = nov, | |
| year = {1984}, | |
| pages = {334--350}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4VG5AST8/Sanchez et al. - 1984 - Generalized cluster description of multicomponent .pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VTDIJJSP/Sanchez et al. - 1984 - Generalized cluster description of multicomponent:} | |
| } | |
| @article{parkinson_co_2013, | |
| title = {{CO} {Induced} {Adatom} {Sintering} in a {Model} {Catalyst}: {Pd}/{Fe}3O4}, | |
| shorttitle = {{CO} {Induced} {Adatom} {Sintering} in a {Model} {Catalyst}}, | |
| url = {http://arxiv.org/abs/1303.0664}, | |
| abstract = {The coarsening of catalytically-active metal clusters is often accelerated by the presence of gases through the formation of mobile intermediates, though the exact mechanism through which this happens is often subject to debate. We use scanning tunneling microscopy (STM) to follow the CO induced coalescence of Pd adatoms supported on the Fe3O4(001) surface at room temperature. We show that highly-mobile Pd-carbonyl species, formed via the so-called skyhook effect, are temporarily trapped at other Pd adatoms. Once these reach a critical density, clusters nucleate; subsequent coarsening occurs through cluster diffusion and coalescence. While CO increases the mobility in the Pd/Fe3O4 system, surface hydroxyls have the opposite effect. Pd atoms transported to surface OH groups are no longer susceptible to the skyhook effect and remain isolated. Following the evolution from well-dispersed metal adatoms into clusters, atom-by-atom, allows identification of the key processes that underlie gas-induced mass transport.}, | |
| urldate = {2013-05-07}, | |
| journal = {arXiv:1303.0664}, | |
| author = {Parkinson, Gareth S. and Novotny, Zbynek and Argentero, Giacomo and Schmid, Michael and Pavelec, Jiří and Kosak, Rukan and Blaha, Peter and Diebold, Ulrike}, | |
| month = mar, | |
| year = {2013}, | |
| keywords = {Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons, Physics - Chemical Physics} | |
| } | |
| @book{moulijn_catalysis:_1993, | |
| title = {Catalysis: an integrated approach to homogeneous, heterogeneous and industrial catalysis}, | |
| isbn = {978-0-444-89229-4}, | |
| shorttitle = {Catalysis}, | |
| publisher = {Elsevier}, | |
| author = {Moulijn, Jacob A. and Leeuwen, Piet W. N. M. and Santen, Rutger A.}, | |
| year = {1993} | |
| } | |
| @article{inoglu_simple_2010, | |
| title = {Simple model explaining and predicting coverage-dependent atomic adsorption energies on transition metal surfaces}, | |
| volume = {82}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.82.045414}, | |
| doi = {10.1103/PhysRevB.82.045414}, | |
| abstract = {The adsorption energies of simple atomic adsorbates are coverage dependent. We use density-functional theory to show that the coverage dependence is due to an adsorbate-induced modification of the surface d-band structure. We developed a simple model for predicting the d-band widths of clean and adsorbate-covered metallic surfaces using a tight-binding formalism. The new model can be used in conjunction with the d-band adsorption model to estimate adsorption energies as a function of coverage.}, | |
| number = {4}, | |
| urldate = {2015-01-22}, | |
| journal = {Physical Review B}, | |
| author = {İnoğlu, Nilay and Kitchin, John R.}, | |
| month = jul, | |
| year = {2010}, | |
| pages = {045414}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7IZMEICR/PhysRevB.82.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TTU6IFEN/İnoğlu and Kitchin - 2010 - Simple model explaining and predicting coverage-de.pdf:application/pdf} | |
| } | |
| @article{gusmao_general_2015, | |
| title = {A general and robust approach for defining and solving microkinetic catalytic systems}, | |
| volume = {61}, | |
| copyright = {© 2014 American Institute of Chemical Engineers}, | |
| issn = {1547-5905}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/aic.14627/abstract}, | |
| doi = {10.1002/aic.14627}, | |
| abstract = {Recent approaches for the rational design of heterogeneous catalysts have relied on first-principles-based microkinetic modeling to efficiently screen large phase spaces of catalytic materials for optimal activity and selectivity. Microkinetic modeling allows the calculation of catalytic rate and selectivity under a given set of conditions without a priori assumptions of rate or selectivity controlling steps by simultaneously solving nonlinear algebraic equations comprising species mass balances bound by the pseudo steady-state approximation. We introduce a general approach to define and solve microkinetic systems that relies solely on its stoichiometric matrix and kinetic parameters of considered reaction steps. Our approach relies on linearization of the microkinetic system, enabling analytical calculation of system derivatives for use in quasi-Newton solution schemes that exhibit excellent robustness and efficiency with minimal dependence on initial conditions. © 2014 American Institute of Chemical Engineers AIChE J, 61: 188–199, 2015}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2015-05-16}, | |
| journal = {AIChE Journal}, | |
| author = {Gusmão, Gabriel S. and Christopher, Phillip}, | |
| month = jan, | |
| year = {2015}, | |
| keywords = {analytical, catalytic modeling, density functional theory calculations, heterogeneous catalysts, Microkinetics}, | |
| pages = {188--199} | |
| } | |
| @article{tracy_structural_1969, | |
| title = {Structural {Influences} on {Adsorbate} {Binding} {Energy}. {I}. {Carbon} {Monoxide} on (100) {Palladium}}, | |
| volume = {51}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/?JCP/51/4852/1&Agg=doi}, | |
| doi = {10.1063/1.1671876}, | |
| number = {11}, | |
| urldate = {2011-06-15}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Tracy, J. C.}, | |
| year = {1969}, | |
| pages = {4852} | |
| } | |
| @article{gibson_efficient_2000, | |
| title = {Efficient {Exact} {Stochastic} {Simulation} of {Chemical} {Systems} with {Many} {Species} and {Many} {Channels}}, | |
| volume = {104}, | |
| url = {http://dx.doi.org/10.1021/jp993732q}, | |
| doi = {10.1021/jp993732q}, | |
| abstract = {There are two fundamental ways to view coupled systems of chemical equations: as continuous, represented by differential equations whose variables are concentrations, or as discrete, represented by stochastic processes whose variables are numbers of molecules. Although the former is by far more common, systems with very small numbers of molecules are important in some applications (e.g., in small biological cells or in surface processes). In both views, most complicated systems with multiple reaction channels and multiple chemical species cannot be solved analytically. There are exact numerical simulation methods to simulate trajectories of discrete, stochastic systems, (methods that are rigorously equivalent to the Master Equation approach) but these do not scale well to systems with many reaction pathways. This paper presents the Next Reaction Method, an exact algorithm to simulate coupled chemical reactions that is also efficient: it (a) uses only a single random number per simulation event, and (b) takes time proportional to the logarithm of the number of reactions, not to the number of reactions itself. The Next Reaction Method is extended to include time-dependent rate constants and non-Markov processes and is applied to a sample application in biology (the lysis/lysogeny decision circuit of lambda phage). The performance of the Next Reaction Method on this application is compared with one standard method and an optimized version of that standard method.}, | |
| number = {9}, | |
| journal = {The Journal of Physical Chemistry A}, | |
| author = {Gibson, Michael A. and Bruck, Jehoshua}, | |
| month = mar, | |
| year = {2000}, | |
| pages = {1876--1889} | |
| } | |
| @article{einstein_indirect_1973-2, | |
| title = {Indirect {Interaction} between {Adatoms} on a {Tight}-{Binding} {Solid}}, | |
| volume = {7}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.7.3629}, | |
| doi = {10.1103/PhysRevB.7.3629}, | |
| abstract = {The indirect interaction between adatom pairs on the (100) surface of a simple-cubic tight-binding solid is investigated within a molecular-orbital approach. A general scheme for calculating the surface-density-of-states change and the interaction energy of one and two single-level adatoms is presented, and contact (and a correction) is made with Grimley's formulation. The method permits binding above surface atoms, at bridge sites, or at centered positions, and yields interaction energy as a function of band filling, adatom energy level, and a general hopping potential V between an adatom and the nearest surface atom(s). Calculations have been carried out for VWb in the range 1/12-1/2, the upper limit giving split-off states (Wb≡bandwidth). The single-atom interaction shows little dependence on binding type, in all three cases being most attractive when the Fermi energy equals the noninteracting adatom level, with a strongly V-dependent strength. For the pair interaction, one finds a strength at nearest-neighbor separation of about an order of magnitude smaller than the absorption energy of a single adatom. This interaction has an exponentiallike dropoff and sign alternations as one moves along the ⟨10⟩ direction. Under reasonable conditions, the nearest-neighbor interaction is often repulsive while the next nearest, third nearest, or fourth nearest is attractive, suggesting the patterns c(2×2), (2 × 2), and c(4×2), respectively, which are frequently observed in the adsorption of simple gases on the (100) surfaces of transition metals. On the basis of two-dimensional Ising-model calculations including second-neighbor interactions, one can estimate the strength of V from the observed disordering temperature of the adatom lattice; the result is similar to that obtained from estimates based on the heat of adsorption.}, | |
| number = {8}, | |
| urldate = {2015-01-29}, | |
| journal = {Physical Review B}, | |
| author = {Einstein, T. L. and Schrieffer, J. R.}, | |
| month = apr, | |
| year = {1973}, | |
| pages = {3629--3648} | |
| } | |
| @article{donev_first-passage_2009, | |
| title = {First-{Passage} {Kinetic} {Monte} {Carlo}. {II}: {An} {Algorithm} for {Complex} {Diffusion}-{Reaction} {Systems}}, | |
| shorttitle = {First-{Passage} {Kinetic} {Monte} {Carlo}. {II}}, | |
| url = {http://arxiv.org/abs/0905.3576}, | |
| abstract = {In this second part of a series of two papers we develop an asynchronous event-driven First-Passage Kinetic Monte Carlo (FPKMC) algorithm for continuous time and space systems involving multiple diffusing and reacting species of spherical particles in two and three dimensions. The FPKMC algorithm presented here is a generalization of the method described in the first part of this series of papers and is implemented in a robust and flexible framework. Unlike standard KMC algorithms such as the n-fold algorithm, FPKMC is most efficient at low densities where it replaces the many small hops needed for reactants to find each other with large first-passage hops sampled from exact time-dependent Green's functions, without sacrificing accuracy. We describe in detail the key components of the algorithm, including the event-loop and the sampling of first-passage probability distributions, and demonstrate the accuracy of the new method. We apply the FPKMC algorithm to the challenging problem of simulation of long-term irradiation of metals, relevant to the performance and aging of nuclear materials in current and future nuclear power plants. The problem of radiation damage spans many decades of time-scales, from picosecond spikes caused by primary cascades, to years of slow damage annealing and microstructure evolution. Our implementation of the FPKMC algorithm has been able to simulate the irradiation of a metal sample for durations that are orders of magnitude longer than any previous simulations using the standard Object KMC or more recent asynchronous algorithms.}, | |
| urldate = {2009-05-25}, | |
| journal = {0905.3576}, | |
| author = {Donev, A. and Bulatov, V. V and Oppelstrup, T. and Gilmer, G. H and Sadigh, B. and Kalos, M. H}, | |
| month = may, | |
| year = {2009}, | |
| keywords = {Condensed Matter - Materials Science}, | |
| file = {arXiv.org Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MTUR22C4/0905.html:text/html} | |
| } | |
| @book{sakurai_modern_1993, | |
| address = {Reading, Mass}, | |
| edition = {1 edition}, | |
| title = {Modern {Quantum} {Mechanics}}, | |
| isbn = {978-0-201-53929-5}, | |
| abstract = {This best-selling classic sets the standard for the quantum mechanics physics market. It provides a graduate-level, non-historical, modern introduction of quantum mechanical concepts for first year graduate students. The author was a noted theorist in particle theory, and was well renowned in his area of expertise. This revised edition retains the original material, but adds topics that extend its usefulness into the 21st century. Students will still find such classic developments as neutron interferometer experiments, Feyman path integrals, correlation measurements, and Bell's inequality. Updated material includes time independent perturbation theory for The Degenerate Case which can be found in 5. New supplementary material is at the end of the text.}, | |
| language = {English}, | |
| publisher = {Addison Wesley}, | |
| author = {Sakurai, J. J.}, | |
| month = sep, | |
| year = {1993} | |
| } | |
| @incollection{van_santen_self_2006, | |
| title = {Self {Organization} and {Self} {Assembly} of {Catalytic} {Systems}}, | |
| copyright = {Copyright © 2006 Wiley-VCH Verlag GmbH \& Co. KGaA}, | |
| isbn = {978-3-527-61084-6}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/9783527610846.ch8/summary}, | |
| abstract = {This chapter contains sections titled: | |
| * General Introduction | |
| * Self Repair in Chemocatalysis | |
| * Synchronization of Reaction Centers | |
| * The Physical Chemistry of Self Organization | |
| * Size Dependence and Cooperative Behavior | |
| * Immunoresponse and Evolutionary Catalysis | |
| * Inorganic Self Assembly Processes; Zeolite Synthesis | |
| General AspectsMechanism of Zeolite Synthesis | |
| * Evolutionary Computational Methods | |
| * Summary}, | |
| language = {en}, | |
| urldate = {2015-03-03}, | |
| booktitle = {Molecular {Heterogeneous} {Catalysis}}, | |
| publisher = {Wiley-VCH Verlag GmbH \& Co. KGaA}, | |
| author = {van Santen, Rutger Anthony and Neurock, Matthew}, | |
| year = {2006}, | |
| keywords = {evolutionary computational methods, immunoresponse and evolutionary catalysis, inorganic self assembly processes, physical chemistry of self organization, self organization and self assembly of catalytic systems, self repair in chemocatalysis, size dependence and cooperative behavior, synchronization of reaction centers, zeolite synthesis}, | |
| pages = {337--365}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/A8BVP76G/summary.html:text/html} | |
| } | |
| @article{hansen_predicting_1999, | |
| title = {Predicting lateral surface interactions through density functional theory: application to oxygen on {Rh}(100)}, | |
| volume = {441}, | |
| issn = {0039-6028}, | |
| shorttitle = {Predicting lateral surface interactions through density functional theory}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602899008730}, | |
| doi = {10.1016/S0039-6028(99)00873-0}, | |
| abstract = {First-principle density functional quantum chemical calculations are used to predict the binding energies and lateral interactions of adsorbed atomic oxygen on Rh(100). The DFT results are subsequently used to parameterize two general models for the a priori prediction of adsorbate interactions on surfaces. The first model is based on pairwise interactions where the lateral effects are assumed to be additive. The second model is based on bond-order conservation (BOC) principles. The parameters for these models are determined by performing a series of DFT calculations on Rh cluster and slab models of the Rh(100) surface. Rh(8,3), Rh(9,4), and Rh(12,17) clusters are used to determine the O/Rh(100) binding energy and lateral interaction energies for different adsorbate–surface configurations. The O/Rh(100) binding energy on the Rh(100) surface is calculated to be 117±5 kcal/mol. Lateral interactions involving metal atom sharing are repulsive, ranging from 2 to 7 kcal/mol per oxygen on a pairwise additive basis for both clusters as well as extended surfaces. We develop and analyze pairwise additive and bond-order conservation models for use in predicting lateral interaction energies. An unaltered BOC approach is found to overestimate the interaction energies. However, a modified BOC approach in which the basic interactions are scaled against DFT predictions proved to be significantly better in its predictions. Comparison of the modified BOC model with experiments suggests that this is a viable mean for predicting lateral interaction energies.}, | |
| number = {2–3}, | |
| urldate = {2016-02-26}, | |
| journal = {Surface Science}, | |
| author = {Hansen, Eric and Neurock, Matthew}, | |
| month = nov, | |
| year = {1999}, | |
| keywords = {Adatoms, Chemisorption, Clusters, Construction and use of effective interatomic interactions, Density functional calculations, Oxygen, Rhodium}, | |
| pages = {410--424}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8G35HISQ/Hansen and Neurock - 1999 - Predicting lateral surface interactions through de.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RX3TQD4P/S0039602899008730.html:text/html} | |
| } | |
| @article{li_reactivity_2005, | |
| title = {Reactivity of a gas/metal/metal-oxide three-phase boundary: {CO} oxidation at the {Pt}(111)–c(4×2)-2CO/α-{PtO}2 phase boundary}, | |
| volume = {409}, | |
| issn = {00092614}, | |
| shorttitle = {Reactivity of a gas/metal/metal-oxide three-phase boundary}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=Refine&qid=4&SID=S2mj7Lmemg55hOdNFnO&page=1&doc=2&colname=WOS}, | |
| doi = {10.1016/j.cplett.2005.04.064}, | |
| number = {1-3}, | |
| urldate = {2009-09-09}, | |
| journal = {Chemical Physics Letters}, | |
| author = {Li, W and Hammer, B}, | |
| month = jun, | |
| year = {2005}, | |
| pages = {1--7} | |
| } | |
| @article{conrad_adsorption_1974, | |
| title = {Adsorption of {CO} on {Pd} single crystal surfaces}, | |
| volume = {43}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602874902702}, | |
| doi = {16/0039-6028(74)90270-2}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}Studies of CO adsorption on Pd(110), (210) and (311) surfaces as well as with a (111) plane with periodic step arrays were performed by means of LEED, contact potential and flash desorption measurements. Isosteric heats of adsorption were evaluated from adsorption isotherms. Earlier work with Pd(111) and Pd (100) surfaces is briefly reviewed, yielding the following general picture: The initial adsorption energies vary between 34 and and close similarities exist for the dipole moments, the maximum densities of adsorbed particles and for the adsorption kinetics. At low and medium coverage the adsorbed particles are located at highly symmetrical adsorption sites, whereas saturation is characterized by the tendency for formation of close-packed layers.{\textless}/p{\textgreater}}, | |
| number = {2}, | |
| urldate = {2011-08-14}, | |
| journal = {Surface Science}, | |
| author = {Conrad, H. and Ertl, G. and Koch, J. and Latta, E.E.}, | |
| month = jun, | |
| year = {1974}, | |
| pages = {462--480}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/T2RPVBG8/Conrad et al. - 1974 - Adsorption of CO on Pd single crystal surfaces.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HKEFXEPX/Conrad et al. - 1974 - Adsorption of CO on Pd single crystal surfaces:} | |
| } | |
| @book{pathria_statistical_1996, | |
| title = {Statistical mechanics}, | |
| isbn = {978-0-7506-2469-5}, | |
| publisher = {Butterworth-Heinemann}, | |
| author = {Pathria, R. K.}, | |
| month = jul, | |
| year = {1996} | |
| } | |
| @article{wagner_errors_1997, | |
| title = {Errors in {Hellmann}-{Feynman} {Forces} due to occupation number broadening, and how they can be corrected}, | |
| url = {http://arxiv.org/abs/cond-mat/9709337}, | |
| doi = {doi:10.1103/PhysRevB.57.2102}, | |
| abstract = {In ab initio calculations of electronic structures, total energies, and forces, it is convenient and often even necessary to employ a broadening of the occupation numbers. If done carefully, this improves the accuracy of the calculated electron densities and total energies and stabilizes the convergence of the iterative approach towards self-consistency. However, such a boardening may lead to an error in the calculation of the forces. Accurate forces are needed for an efficient geometry optimization of polyatomic systems and for ab initio molecular dynamics (MD) calculations. The relevance of this error and possible ways to correct it will be discussed in this paper. The first approach is computationally very simple and in fact exact for small MD time steps. This is demonstrated for the example of the vibration of a carbon dimer and for the relaxation of the top layer of the (111)-surfaces of aluminium and platinum. The second, more general, scheme employs linear-response theory and is applied to the calculation of the surface relaxation of Al(111). We will show that the quadratic dependence of the forces on the broadening width enables an efficient extrapolation to the correct result. Finally the results of these correction methods will be compared to the forces obtained by using the smearing scheme, which has been proposed by Methfessel and Paxton.}, | |
| urldate = {2011-03-04}, | |
| journal = {cond-mat/9709337}, | |
| author = {Wagner, F. and Laloyaux, Th and Scheffler, M.}, | |
| month = sep, | |
| year = {1997}, | |
| keywords = {Condensed Matter - Materials Science}, | |
| file = {arXiv.org Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3DT8DVUK/9709337.html:text/html;cond-mat/9709337 PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PTVT83IQ/Wagner et al. - 1997 - Errors in Hellmann-Feynman Forces due to occupatio.pdf:application/pdf} | |
| } | |
| @article{khakhar_competition_1993, | |
| title = {Competition effects in surface diffusion controlled reactions: {Theory} and {Brownian} dynamics simulations}, | |
| volume = {99}, | |
| shorttitle = {Competition effects in surface diffusion controlled reactions}, | |
| url = {http://link.aip.org/link/?JCP/99/9237/1}, | |
| doi = {10.1063/1.465540}, | |
| number = {11}, | |
| urldate = {2009-05-20}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Khakhar, D. V. and Agarwal, U. S.}, | |
| month = dec, | |
| year = {1993}, | |
| keywords = {Adsorption, BROWNIAN MOVEMENT, Carbon monoxide, catalysts, CIRCULAR CONFIGURATION, Diffusion, MODIFICATIONS, Oxidation, Platinum, RANDOMNESS, SINKS, SURFACE PROPERTIES, Surface reactions}, | |
| pages = {9237--9247}, | |
| annote = {Interesting study of competing effect. Use Brownian motion numerical simulation. Also discussion of Freeman, Doll paper and discuss weaknesses. Surprisingly they say, that Freeman, Doll have good agreement in regime of low diffusion rates.} | |
| } | |
| @article{hummelshoj_catapp:_2012, | |
| title = {{CatApp}: {A} {Web} {Application} for {Surface} {Chemistry} and {Heterogeneous} {Catalysis}}, | |
| volume = {51}, | |
| issn = {1521-3773}, | |
| shorttitle = {{CatApp}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/anie.201107947/abstract}, | |
| doi = {10.1002/anie.201107947}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2012-02-27}, | |
| journal = {Angewandte Chemie International Edition}, | |
| author = {Hummelshøj, Jens S and Abild‐Pedersen, Frank and Studt, Felix and Bligaard, Thomas and Nørskov, Jens K}, | |
| month = jan, | |
| year = {2012}, | |
| keywords = {Heterogeneous catalysis, surface chemistry, web applications}, | |
| pages = {272--274} | |
| } | |
| @article{da_silva_converged_2006, | |
| title = {Converged properties of clean metal surfaces by all-electron first-principles calculations}, | |
| volume = {600}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602805013154}, | |
| doi = {10.1016/j.susc.2005.12.008}, | |
| abstract = {All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange–correlation functional in describing the various surface properties.}, | |
| number = {3}, | |
| urldate = {2015-08-11}, | |
| journal = {Surface Science}, | |
| author = {Da Silva, Juarez L. F. and Stampfl, Catherine and Scheffler, Matthias}, | |
| month = feb, | |
| year = {2006}, | |
| keywords = {Aluminum, Copper, copper, density functional theory calculations, Low index single crystal surfaces, Palladium, Platinum, surface energy, Surface relaxation, Work function}, | |
| pages = {703--715}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GG8HJWXU/Da Silva et al. - 2006 - Converged properties of clean metal surfaces by al.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QBK8H87T/S0039602805013154.html:text/html} | |
| } | |
| @article{delbecq_adsorption_1998, | |
| title = {Adsorption of {CO} and {NO} on (111) and (100) surfaces of {Pd}3Mn compared with {Pd}: a theoretical approach}, | |
| volume = {396}, | |
| issn = {0039-6028}, | |
| shorttitle = {Adsorption of {CO} and {NO} on (111) and (100) surfaces of {Pd}3Mn compared with {Pd}}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-3YXJC03-45/2/9ba2cb4e05ed239db3f7c19e3f797948}, | |
| doi = {10.1016/S0039-6028(97)00666-3}, | |
| abstract = {By means of extended Hückel calculations, the electronic properties of the (111) and (100) surface Pd atoms of the Pd3Mn alloy are compared with those of pure Pd. An electron transfer occurs from Mn to Pd, resulting in an increased electron density on the surface Pd atom whatever Mn is present in the first or the second layer. The study of CO and NO adsorption shows for both molecules a decrease in the binding energy on the alloy surfaces compared with the pure metal surfaces. The N---O overlap population is found to be much smaller on the alloy, which means that the N---O bond is weaker and hence that NO dissociates more easily than on pure Pd. Moreover, the bent form of NO is found to be preferred in most cases on the alloy, which is even more favourable for NO dissociation. Therefore, these results explain why the alloying of Pd with Mn enhances the catalytic behaviour of Pd for the CO + NO reaction if NO dissociation is the determining step.}, | |
| number = {1-3}, | |
| urldate = {2010-12-19}, | |
| journal = {Surface Science}, | |
| author = {Delbecq, F. and Moraweck, B. and Vérité, L.}, | |
| month = jan, | |
| year = {1998}, | |
| keywords = {Carbon monoxide, Chemisorption, Nitric oxide, Palladium-manganese alloys, Semi-empirical calculations, Single crystal surfaces, Surface electronic phenomena}, | |
| pages = {156--175}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7W7XADI6/Delbecq et al. - 1998 - Adsorption of CO and NO on (111) and (100) surface.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/A5JPHBEB/science.html:text/html} | |
| } | |
| @article{hinojosa_adsorption_2012, | |
| title = {Adsorption of {CO}2 on a {PdO}(101) {Thin} {Film}}, | |
| volume = {116}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp2104243}, | |
| doi = {10.1021/jp2104243}, | |
| abstract = {We investigated the adsorption of CO2 on PdO(101) using temperature-programmed desorption (TPD) and dispersion-corrected density functional theory calculations (DFT-D3). We find that CO2 desorbs from PdO(101) in two main TPD peaks (ε1 and ε2) centered at ?176 and 120 K and estimate that the average binding energies in the ε1 and ε2 states are 54 ± 8 and 37 ± 5 kJ/mol, respectively. The CO2 layer saturates on PdO(101) at a total coverage of ?0.47 monolayer (ML), with the CO2 molecules distributed nearly evenly between the two adsorbed states. TPD experiments of CO2 adsorption onto preadsorbed layers of pure 18O2 and H2O provide evidence that the ε1 and ε2 states correspond to CO2 molecules adsorbed on the coordinatively unsaturated (cus) vs saturated (4f) Pd sites of the PdO(101) surface, respectively. DFT-D3 calculations predict CO2 saturation coverages and binding energies on PdO(101) that agree well with our experimental estimates. The calculations suggest that CO2 prefers to adsorb initially on a cus-Pd site in an upright, linear configuration and that CO2 dimers and trimers form on the cus-Pd row as the CO2 coverage increases. The dimers and trimers consist of CO2 molecules adsorbed in alternating bent and linear geometries. The calculations predict that CO2 trimers saturate the cus-Pd row at a coverage of 0.26 ML and that further increases in coverage cause CO2 to physisorb on the 4f-Pd sites until the CO2 layer saturates at a total coverage of 0.52 ML. DFT-D3 indicates that dispersion and electrostatic interactions govern the binding of CO2 on the cus-Pd rows of PdO(101).}, | |
| number = {4}, | |
| urldate = {2012-12-03}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Hinojosa, Jose A. and Antony, Abbin and Hakanoglu, Can and Asthagiri, Aravind and Weaver, Jason F.}, | |
| month = feb, | |
| year = {2012}, | |
| pages = {3007--3016} | |
| } | |
| @article{miradji_thermodynamic_2015, | |
| title = {Thermodynamic {Properties} of {Gaseous} {Ruthenium} {Species}}, | |
| volume = {119}, | |
| issn = {1089-5639}, | |
| url = {http://dx.doi.org/10.1021/acs.jpca.5b01645}, | |
| doi = {10.1021/acs.jpca.5b01645}, | |
| abstract = {The review of thermodynamic data of ruthenium oxides reveals large uncertainties in some of the standard enthalpies of formation, motivating the use of high-level relativistic correlated quantum chemical methods to reduce the level of discrepancies. The reaction energies leading to the formation of ruthenium oxides RuO, RuO2, RuO3, and RuO4 have been calculated for a series of reactions. The combination of different quantum chemical methods has been investigated [DFT, CASSCF, MRCI, CASPT2, CCSD(T)] in order to predict the geometrical parameters, the energetics including electronic correlation and spin?orbit coupling. The most suitable method for ruthenium compounds is the use of TPSSh-5\%HF for geometry optimization, followed by CCSD(T) with complete basis set (CBS) extrapolations for the calculation of the total electronic energies. SO-CASSCF seems to be accurate enough to estimate spin?orbit coupling contributions to the ground-state electronic energies. This methodology yields very accurate standard enthalpies of formations of all species, which are either in excellent agreement with the most reliable experimental data or provide an improved estimate for the others. These new data will be implemented in the thermodynamical databases that are used by the ASTEC code (accident source term evaluation code) to build models of ruthenium chemistry behavior in severe nuclear accident conditions. The paper also discusses the nature of the chemical bonds both from molecular orbital and topological view points.}, | |
| number = {20}, | |
| urldate = {2016-03-24}, | |
| journal = {The Journal of Physical Chemistry A}, | |
| author = {Miradji, Faoulat and Souvi, Sidi and Cantrel, Laurent and Louis, Florent and Vallet, Valérie}, | |
| month = may, | |
| year = {2015}, | |
| pages = {4961--4971} | |
| } | |
| @article{zhang_size_2005, | |
| title = {Size {Dependence} of the {Kinetic} {Rate} {Constant} for {Phase} {Transformation} in {TiO}2 {Nanoparticles}}, | |
| volume = {17}, | |
| issn = {0897-4756}, | |
| url = {http://dx.doi.org/10.1021/cm0508423}, | |
| doi = {10.1021/cm0508423}, | |
| abstract = {The temperature dependence of a kinetic rate constant for a phase transformation is usually described by the Arrhenius equation, which comprises a preexponential factor multiplied by an exponential term involving the activation energy and temperature. In this work we show that particle size is another factor that is needed in the description of kinetics of phase transformations in nanoparticles. For the phase transformation in nanocrystalline titania (TiO2) proceeding via nucleation at particle?particle contacts, the activation energy varies slightly with particle size but the preexponential factor is inversely proportional to the approximately fourth power of the particle size. We attribute the large preexponential factor primarily to the high concentration of nucleation sites at particle?particle interfaces in nanomaterials compared to bulk materials. We proposed a kinetic equation that incorporates the dependence of the rate constant on the particle size for phase transformation via interface nucleation in nanoparticles.}, | |
| number = {13}, | |
| urldate = {2015-03-03}, | |
| journal = {Chemistry of Materials}, | |
| author = {Zhang, Hengzhong and Banfield, Jillian F.}, | |
| month = jun, | |
| year = {2005}, | |
| pages = {3421--3425}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UCVNFXQ6/Zhang and Banfield - 2005 - Size Dependence of the Kinetic Rate Constant for P.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3H5M49I9/cm0508423.html:text/html} | |
| } | |
| @article{fernandes_reduction_2014-1, | |
| title = {Reduction behavior of oxidized {Pd}(100) and {Pd}75Ag25(100) surfaces using {CO}}, | |
| volume = {621}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602813003154}, | |
| doi = {10.1016/j.susc.2013.10.018}, | |
| abstract = {Abstract | |
| The reduction of the 5 × 5 R 27 ° surface oxide on Pd(100) and Pd75Ag25(100) surfaces by CO has been investigated by high-resolution X-ray photoelectron spectroscopy in combination with kinetic analysis using the Avrami–Erofeev theory. For both surfaces we observed faster reduction with increasing temperature. Kinetic analysis indicates that the reduction process is phase boundary controlled for Pd(100) in the temperature range investigated, from 30 °C to 120 °C. On Pd75Ag25(100) the surface oxide reduction is significantly slower compared to Pd(100). Also in this case, a phase boundary controlled reduction of the surface oxide is observed at temperatures of 120 °C and above, while at T ≤ 70 °C the reduction is found to be diffusion limited. Density functional theory calculations show that the presence of silver in the outermost surface layer significantly increases the CO diffusion barriers on the reduced areas, supporting a diffusion limited reduction process for Pd75Ag25(100) at lower temperatures.}, | |
| urldate = {2013-11-25}, | |
| journal = {Surface Science}, | |
| author = {Fernandes, V.R. and Gustafson, J. and Svenum, I.-H. and Farstad, M.H. and Walle, L.E. and Blomberg, S. and Lundgren, E. and Borg, A.}, | |
| month = mar, | |
| year = {2014}, | |
| keywords = {Avrami kinetics, Density functional theory, Pd75Ag25(100), Pd(100), Photoelectron spectroscopy, Surface oxide reduction}, | |
| pages = {31--39} | |
| } | |
| @misc{zhan_[pw_forum]_2013, | |
| title = {[{Pw}\_forum] {Problem} with using pp.x}, | |
| url = {http://qe-forge.org/pipermail/pw_forum/2013-July/102260.html}, | |
| urldate = {2015-01-27}, | |
| author = {Zhan, Franklin}, | |
| month = jul, | |
| year = {2013}, | |
| file = {snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CTJMX8CE/102260.html:text/html} | |
| } | |
| @article{andzelm_geometry_2001, | |
| title = {Geometry optimization of solids using delocalized internal coordinates}, | |
| volume = {335}, | |
| issn = {0009-2614}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0009261401000306}, | |
| doi = {10.1016/S0009-2614(01)00030-6}, | |
| abstract = {A new algorithm is presented that uses delocalized internal coordinates to optimize structures of periodic systems. The algorithm employs translational symmetry to construct the B matrix. It requires generation of all unique primitive internals in the unit cell. B is subsequently used to generate a set of delocalized internals as described in the earlier work by Pulay, Baker and coworkers for molecular systems. A detailed analysis of the algorithm for bulk Si is given, and the performance of the method in applications to surface reactions and zeolites is briefly mentioned.}, | |
| number = {3–4}, | |
| urldate = {2013-08-20}, | |
| journal = {Chemical Physics Letters}, | |
| author = {Andzelm, Jan and King-Smith, R.D. and Fitzgerald, George}, | |
| month = feb, | |
| year = {2001}, | |
| pages = {321--326} | |
| } | |
| @article{freeman_langevin_1983, | |
| title = {Langevin analysis of the diffusion model for surface chemical reactions}, | |
| volume = {79}, | |
| url = {http://link.aip.org/link/?JCP/79/2343/1}, | |
| doi = {10.1063/1.446039}, | |
| number = {5}, | |
| urldate = {2009-05-20}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Freeman, David L. and Doll, Jimmie D.}, | |
| year = {1983}, | |
| keywords = {Adsorption, chemical reaction kinetics, chemical reactions, Diffusion, fokkerplanck equation, surfaces}, | |
| pages = {2343--2350}, | |
| annote = {Yet to read} | |
| } | |
| @article{beletskaya_activation_2011, | |
| title = {Activation of oxygen on palladium nanocluster}, | |
| volume = {6}, | |
| issn = {1995-0780, 1995-0799}, | |
| url = {http://www.springerlink.com/content/l513l40p08625513/}, | |
| doi = {10.1134/S1995078011060048}, | |
| number = {11-12}, | |
| urldate = {2012-01-09}, | |
| journal = {Nanotechnologies in Russia}, | |
| author = {Beletskaya, A. V. and Pichugina, D. A. and Kuz’menko, N. E.}, | |
| month = dec, | |
| year = {2011}, | |
| pages = {717--722}, | |
| file = {Nanotechnologies in Russia, Volume 6, Numbers 11-12 - SpringerLink:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/BKRDFP55/l513l40p08625513.html:text/html} | |
| } | |
| @article{uebing_diffusion_1994, | |
| title = {Diffusion on stepped surfaces: {II}. {Step} attraction and adsorbate-adsorbate repulsion}, | |
| volume = {306}, | |
| issn = {0039-6028}, | |
| shorttitle = {Diffusion on stepped surfaces}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602894900833}, | |
| doi = {10.1016/0039-6028(94)90083-3}, | |
| abstract = {Diffusion of adparticles on stepped surfaces has been investigated via Monte Carlo simulations, with step sites assumed to exert extra binding energy, Jstep. In addition repulsive nearest-neighbor interactions were added, either JNN = −Jstep, JNN= −12Jstep. These interactions were also assumed to be present between nearest-neighbor st sites and step and nearest-neighbor terrace sites. For both cases JNN largely nullifies trapping by steps and greatly reduces diffusion anisotropy at all coverages and temperatures. However fairly subtle effects balancing NN repulsion and step attraction remain and affect the temperature and coverage behavior of diffusion.}, | |
| number = {3}, | |
| urldate = {2015-03-18}, | |
| journal = {Surface Science}, | |
| author = {Uebing, C. and Gomer, R.}, | |
| month = apr, | |
| year = {1994}, | |
| pages = {427--433}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/86RBBQXT/Uebing and Gomer - 1994 - Diffusion on stepped surfaces II. Step attraction.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3CMCDDX6/0039602894900833.html:text/html} | |
| } | |
| @article{bohner_quadratically-converging_2013, | |
| title = {A {Quadratically}-{Converging} {Nudged} {Elastic} {Band} {Optimizer}}, | |
| volume = {9}, | |
| issn = {1549-9618}, | |
| url = {http://dx.doi.org/10.1021/ct400323z}, | |
| doi = {10.1021/ct400323z}, | |
| abstract = {Nudged elastic band (NEB) is a well established chain-of-states method to locate the minimum energy path in configuration space. Unfortunately, existing search algorithms suffer from slow convergence. We provide an analytic derivative of the nudged elastic band force, enabling a full Newton?Raphson optimization. For molecular systems, the components of the step belonging to translations and rotations are removed with an efficient algorithm. Minimization of the NEB force is ensured by reversing components for which the Newton?Raphson step would increase the force. We achieve quadratic convergence of this optimizer when applied to simple test cases where analytic Hessians are available: one analytic two-dimensional potential and a system of Lennard-Jones particles.}, | |
| number = {8}, | |
| urldate = {2013-08-16}, | |
| journal = {Journal of Chemical Theory and Computation}, | |
| author = {Bohner, Matthias U. and Meisner, Jan and Kästner, Johannes}, | |
| month = aug, | |
| year = {2013}, | |
| pages = {3498--3504} | |
| } | |
| @article{wang_intermediates_2009, | |
| title = {Intermediates and {Spectators} in {O}2 {Dissociation} at the {RuO}2(110) {Surface}}, | |
| volume = {113}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp903304f}, | |
| doi = {10.1021/jp903304f}, | |
| abstract = {Using plane wave DFT calculations, we identify various configurations of peroxo-like and superoxo-like molecular oxygen adsorbed at the RuO2(110) surface. All configurations are found to be metastable to dissociative oxygen adsorption in the presence of pairs of vacant surface sites. Transition state calculations show that the barrier to dissociation across adjacent vacant sites is small. Because of the configurational constraints of the RuO2(110) surface and the low mobility of O atoms in bridge or cus sites, however, we find that dissociative O2 adsorption will tend to generate single, ?stranded? vacant sites that act as stable adsorption sites for molecular O2. Simulated temperature-programmed desorption spectra are in good agreement with experimental observation and identify signatures of these O2* spectators as well as O2* intermediates to dissociation.}, | |
| number = {34}, | |
| urldate = {2014-04-16}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Wang, Hangyao and Schneider, William F. and Schmidt, David}, | |
| month = aug, | |
| year = {2009}, | |
| pages = {15266--15273} | |
| } | |
| @article{wagner_errors_1998, | |
| title = {Errors in {Hellmann}-{Feynman} forces due to occupation-number broadening and how they can be corrected}, | |
| volume = {57}, | |
| url = {http://adsabs.harvard.edu/abs/1998PhRvB..57.2102W}, | |
| abstract = {In ab initio calculations of electronic structures, total energies, and | |
| forces, it is convenient and often even necessary to employ a broadening | |
| of the occupation numbers. If done carefully, this improves the accuracy | |
| of the calculated electron densities and total energies and stabilizes | |
| the convergence of the iterative approach towards self-consistency. | |
| However, such a broadening may lead to an error in the calculation of | |
| the forces. Accurate forces are needed for an efficient geometry | |
| optimization of polyatomic systems and for ab initio molecular dynamics | |
| (MD) calculations. The relevance of this error and possible ways to | |
| correct it will be discussed in this paper. The first approach is | |
| computationally very simple and in fact exact for small MD time steps. | |
| This is demonstrated for the example of the vibration of a carbon dimer | |
| and for the relaxation of the top layer of the (111) surfaces of | |
| aluminum and platinum. The second, more general, scheme employs | |
| linear-response theory and is applied to the calculation of the surface | |
| relaxation of Al(111). We will show that the quadratic dependence of the | |
| forces on the broadening width enables an efficient extrapolation to the | |
| correct result. Finally the results of these correction methods will be | |
| compared to the forces obtained by using the smearing scheme, which has | |
| been proposed by Methfessel and Paxton.}, | |
| urldate = {2011-03-04}, | |
| journal = {Physical Review B}, | |
| author = {Wagner, F. and Laloyaux, Th. and Scheffler, M.}, | |
| month = jan, | |
| year = {1998}, | |
| keywords = {Molecular dynamics calculations and other numerical simulations}, | |
| pages = {2102--2107}, | |
| file = {Errors in Hellmann-Feynman forces due to occupation-number broadening and how th:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EQU8GETT/1998PhRvB..57.html:text/html} | |
| } | |
| @article{heveling_heterogeneous_2012, | |
| title = {Heterogeneous {Catalytic} {Chemistry} by {Example} of {Industrial} {Applications}}, | |
| volume = {89}, | |
| issn = {0021-9584}, | |
| url = {http://dx.doi.org/10.1021/ed200816g}, | |
| doi = {10.1021/ed200816g}, | |
| abstract = {Worldwide, more than 85\% of all chemical products are manufactured with the help of catalysts. Virtually all transition metals of the periodic table are active as catalysts or catalyst promoters. Catalysts are divided into homogeneous catalysts, which are soluble in the reaction medium, and heterogeneous catalysts, which remain in the solid state. A heterogeneous metal catalyst typically consists of the active metal component, promoters, and a support material. In some cases, the metallic state itself forms the active ingredient. However, this situation is largely restricted to precious metal catalysts and to some base metals used under reducing conditions. In most cases and especially in homogeneous catalysis, it is a metal compound or a complex that forms the active catalyst. Catalysis can be rather puzzling as a given metal can catalyze a variety of different chemical transformations, while the same substrate, passed over different catalysts, can give different products. It is therefore helpful to be familiar with the fundamentals of catalytic science before being exposed to the uncountable applications, which form the backbone of industrial chemistry. Examples of practical importance are used in this paper to highlight important principles of catalysis.}, | |
| number = {12}, | |
| urldate = {2015-11-16}, | |
| journal = {Journal of Chemical Education}, | |
| author = {Heveling, Josef}, | |
| month = nov, | |
| year = {2012}, | |
| pages = {1530--1536}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MFZBJKEX/Heveling - 2012 - Heterogeneous Catalytic Chemistry by Example of In.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/48M2WSE4/ed200816g.html:text/html} | |
| } | |
| @article{behn_efficient_2011, | |
| title = {Efficient exploration of reaction paths via a freezing string method}, | |
| volume = {135}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v135/i22/p224108_s1}, | |
| doi = {doi:10.1063/1.3664901}, | |
| abstract = {The ability to efficiently locate transition states is critically important to the widespread adoption of theoretical chemistry techniques for their ability to accurately predict kinetic constants. Existing surface walking techniques to locate such transition states typically require an extremely good initial guess that is often beyond human intuition to estimate. To alleviate this problem, automated techniques to locate transition state guesses have been created that take the known reactant and product endpoint structures as inputs. In this work, we present a simple method to build an approximate reaction path through a combination of interpolation and optimization. Starting from the known reactant and product structures, new nodes are interpolated inwards towards the transition state, partially optimized orthogonally to the reaction path, and then frozen before a new pair of nodes is added. The algorithm is stopped once the string ends connect. For the practical user, this method provides a quick and convenient way to generate transition state structure guesses. Tests on three reactions (cyclization of cis,cis-2,4-hexadiene, alanine dipeptide conformation transition, and ethylene dimerization in a Ni-exchanged zeolite) show that this “freezing string” method is an efficient way to identify complex transition states with significant cost savings over existing methods, particularly when high quality linear synchronous transit interpolation is employed.}, | |
| number = {22}, | |
| urldate = {2013-02-13}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Behn, Andrew and Zimmerman, Paul M. and Bell, Alexis T. and Head-Gordon, Martin}, | |
| month = dec, | |
| year = {2011}, | |
| pages = {224108--224108--9} | |
| } | |
| @article{philipsen_role_2006, | |
| title = {Role of the {Fermi} {Surface} in {Adsorbate}−{Metal} {Interactions}: {An} {Energy} {Decomposition} {Analysis}}, | |
| volume = {110}, | |
| issn = {1520-6106}, | |
| shorttitle = {Role of the {Fermi} {Surface} in {Adsorbate}−{Metal} {Interactions}}, | |
| url = {http://dx.doi.org/10.1021/jp060886e}, | |
| doi = {10.1021/jp060886e}, | |
| abstract = {We present the result of a fragment-based energy decomposition analysis on some molecule?surface interactions. The analysis allows us to quantify the Pauli repulsion, its relief, and the attractive orbital interaction energy. In a metal, the existence of incompletely occupied energy bands causes significant relief of the Pauli repulsion due to escape of antibonding electrons to unoccupied states at the Fermi energy. This is the key electronic structure feature of metals that causes metal?molecule bond energies to be stronger and dissociation barriers of chemisorbed molecules to be much lower than those in comparable systems with no or one metal atom. As examples, we discuss the energy decomposition for the activated dissociation of hydrogen on the Cu surface and its unactivated dissociation on Pd, and for the (activated) chemisorption of N2 on W. We show that in all cases the relief of Pauli repulsion is of crucial importance for the chemisorption energy and for the low (or nonexistent) dissociation barriers. The barrier to the chemisorption well for nitrogen on tungsten is clearly related to a late relief of the Pauli repulsion. The relief of Pauli repulsion is important in lowering the barrier to dissociation of H2 on both Cu and Pd, but the difference in barrier heights for Cu and Pd appears to not be due to stronger relief of Pauli repulsion on Pd but primarily to the Pauli repulsion itself being stronger on Cu than on Pd, the relief energy being quite comparable on the two metals.}, | |
| number = {25}, | |
| urldate = {2015-03-08}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Philipsen, P. H. T. and Baerends, E. J.}, | |
| month = jun, | |
| year = {2006}, | |
| pages = {12470--12479}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SKXXJ3UJ/Philipsen and Baerends - 2006 - Role of the Fermi Surface in Adsorbate−Metal Inter.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DFCRTWSD/jp060886e.html:text/html} | |
| } | |
| @article{mortensen_bayesian_2005, | |
| title = {Bayesian {Error} {Estimation} in {Density}-{Functional} {Theory}}, | |
| volume = {95}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.95.216401}, | |
| doi = {10.1103/PhysRevLett.95.216401}, | |
| abstract = {We present a practical scheme for performing error estimates for density-functional theory calculations. The approach, which is based on ideas from Bayesian statistics, involves creating an ensemble of exchange-correlation functionals by comparing with an experimental database of binding energies for molecules and solids. Fluctuations within the ensemble can then be used to estimate errors relative to experiment on calculated quantities such as binding energies, bond lengths, and vibrational frequencies. It is demonstrated that the error bars on energy differences may vary by orders of magnitude for different systems in good agreement with existing experience.}, | |
| number = {21}, | |
| urldate = {2012-03-18}, | |
| journal = {Physical Review Letters}, | |
| author = {Mortensen, J. J. and Kaasbjerg, K. and Frederiksen, S. L. and Nørskov, J. K. and Sethna, J. P. and Jacobsen, K. W.}, | |
| month = nov, | |
| year = {2005}, | |
| pages = {216401}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3WZSBGKT/Mortensen et al. - 2005 - Bayesian Error Estimation in Density-Functional Th.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VJKFGJBI/Mortensen et al. - 2005 - Bayesian Error Estimation in Density-Functional Th.html:text/html} | |
| } | |
| @article{michaelides_when_2005, | |
| title = {When seeing is not believing: {Oxygen} on {Ag}(111), a simple adsorption system?}, | |
| volume = {23}, | |
| issn = {0734-2101, 1520-8559}, | |
| shorttitle = {When seeing is not believing}, | |
| url = {http://scitation.aip.org.eaccess.ub.tum.de/content/avs/journal/jvsta/23/6/10.1116/1.2049302}, | |
| doi = {10.1116/1.2049302}, | |
| abstract = {A number of recent studies indicate that, under the oxygen rich conditions of oxidation catalysis, some transition metal catalysts may be covered by thin oxide overlayers. Moreover, it has been suggested that such “surface-oxide” layers are catalytically active, possibly more active than the pure metal surfaces as was traditionally assumed. This contemporary picture can be traced back to Ag catalysis, where over 30 years ago it was suggested that the top layer of Ag(111) reconstructed to an epitaxial Ag 2 O like overlayer upon exposure to oxygen [Rovida et al. , Surf. Sci.43, 230 (Year: 1974)]. Extensive experimental work, including scanning tunneling microscopy studies in which the oxide was apparently imaged with atomic resolution, as well as density-functional theory calculations, largely confirmed this interpretation. However, a review of published experimental data and new density-functional theory results presented here indicate that previous conclusions are significantly incomplete and that the structure of this original surface oxide must be reconsidered.}, | |
| number = {6}, | |
| urldate = {2014-03-26}, | |
| journal = {Journal of Vacuum Science \& Technology A}, | |
| author = {Michaelides, Angelos and Reuter, Karsten and Scheffler, Matthias}, | |
| month = oct, | |
| year = {2005}, | |
| keywords = {Adsorption, Catalysis, Density functional theory, Desorption, Low energy electron diffraction, Multilayers, Scanning tunneling microscopy, silver, surface structure, X-ray photoelectron spectroscopy}, | |
| pages = {1487--1497} | |
| } | |
| @article{liu_recent_2014, | |
| title = {Recent {Progress} on {Synchrotron}-{Based} {In}-{Situ} {Soft} {X}-ray {Spectroscopy} for {Energy} {Materials}}, | |
| volume = {26}, | |
| issn = {1521-4095}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/adma.201304676/abstract}, | |
| doi = {10.1002/adma.201304676}, | |
| abstract = {Soft X-ray spectroscopy (SXS) techniques such as photoelectron spectroscopy, soft X-ray absorption spectroscopy and X-ray emission spectroscopy are efficient and direct tools to probe electronic structures of materials. Traditionally, these surface sensitive soft X-ray techniques that detect electrons or photons require high vacuum to operate. Many recent in situ instrument developments of these techniques have overcome this vacuum barrier. One can now study many materials and model devices under near ambient, semi-realistic, and operando conditions. Further developments of integrating the realistic sample environments with efficient and high resolution detection methods, particularly at the high brightness synchrotron light sources, are making SXS an important tool for the energy research community. In this progress report, we briefly describe the basic concept of several SXS techniques and discuss recent development of SXS instruments. We then present several recent studies, mostly in situ SXS experiments, on energy materials and devices. Using these studies, we would like to highlight that the integration of SXS and in situ environments can provide in-depth insight of material's functionality and help researchers in new energy material developments. The remaining challenges and critical research directions are discussed at the end.}, | |
| language = {en}, | |
| number = {46}, | |
| urldate = {2015-11-23}, | |
| journal = {Advanced Materials}, | |
| author = {Liu, Xiaosong and Yang, Wanli and Liu, Zhi}, | |
| month = dec, | |
| year = {2014}, | |
| keywords = {ambient pressure photoelectron spectroscopy, energy material, in situ, operando, soft X-ray spectroscopy, synchrotron radiation, X-ray absorption spectroscopy, X-ray emission spectroscopy}, | |
| pages = {7710--7729}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/49KXG5W7/Liu et al. - 2014 - Recent Progress on Synchrotron-Based In-Situ Soft .pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/BIWWC8SN/abstract.html:text/html} | |
| } | |
| @article{sun_theoretical_2012, | |
| title = {Theoretical {Study} of the {Role} of a {Metal}–{Cation} {Ensemble} at the {Oxide}–{Metal} {Boundary} on {CO} {Oxidation}}, | |
| volume = {116}, | |
| issn = {1932-7447}, | |
| url = {http://pubs.acs.org.eaccess.ub.tum.de/doi/abs/10.1021/jp300924k}, | |
| doi = {10.1021/jp300924k}, | |
| number = {13}, | |
| urldate = {2014-05-30}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Sun, Dapeng and Gu, Xiang-Kui and Ouyang, Runhai and Su, Hai-Yan and Fu, Qiang and Bao, Xinhe and Li, Wei-Xue}, | |
| month = mar, | |
| year = {2012}, | |
| pages = {7491--7498} | |
| } | |
| @article{jansen_introduction_2003, | |
| title = {An {Introduction} {To} {Monte} {Carlo} {Simulations} {Of} {Surface} {Reactions}}, | |
| url = {http://arxiv.org/abs/cond-mat/0303028}, | |
| abstract = {These are lecture notes of a course that I gave to people doing research for their Ph.D. thesis in theoretical chemistry or spectroscopy. The course was given on December 9-13, 2002, in Han-sur-Lesse, Belgium. The lecture notes start with the lattice-gas model that is used to describe the reactions on a surface. I derive a Master Equation, which gives the evolution of this model. The Master Equation contains transition probabilities (or rate constants) for the reactions. I show how these transition probabilities can be obtained from quantum chemical calculations or from experiments. The Master Equation can be solved using several different Monte Carlo algorithms. I derive these algorithms, and show what their advantages and drawbacks are. I use a number of simple reaction systems to illustrate various possibilities that one has when modeling reactions on surfaces. Finally, I discuss more realistic systems to show what kind of kinetic phenomena can be studied with Monte Carlo simulations.}, | |
| journal = {cond-mat/0303028}, | |
| author = {Jansen, A. P. J}, | |
| month = mar, | |
| year = {2003}, | |
| keywords = {-, Condensed, Matter, Mechanics, Statistical} | |
| } | |
| @article{toyoshima_active_2012, | |
| title = {Active {Surface} {Oxygen} for {Catalytic} {CO} {Oxidation} on {Pd}(100) {Proceeding} under {Near} {Ambient} {Pressure} {Conditions}}, | |
| volume = {3}, | |
| issn = {1948-7185}, | |
| url = {http://dx.doi.org/10.1021/jz301404n}, | |
| doi = {10.1021/jz301404n}, | |
| abstract = {Catalytic CO oxidation reaction on a Pd(100) single-crystal surface under several hundred mTorr pressure conditions has been studied by ambient pressure X-ray photoelectron spectroscopy and mass spectroscopy. In-situ observation of the reaction reveals that two reaction pathways switch over alternatively depending on the surface temperature. At lower temperatures, the Pd(100) surface is covered by CO molecules and the CO2 formation rate is low, indicating CO poisoning. At higher temperatures above 190 °C, an O?Pd?O trilayer surface oxide phase is formed on the surface and the CO2 formation rate drastically increases. It is likely that the enhanced rate of CO2 formation is associated with an active oxygen species that is located at the surface of the trilayer oxide.}, | |
| number = {21}, | |
| urldate = {2013-02-06}, | |
| journal = {The Journal of Physical Chemistry Letters}, | |
| author = {Toyoshima, Ryo and Yoshida, Masaaki and Monya, Yuji and Suzuki, Kazuma and Mun, Bongjin Simon and Amemiya, Kenta and Mase, Kazuhiko and Kondoh, Hiroshi}, | |
| month = nov, | |
| year = {2012}, | |
| pages = {3182--3187} | |
| } | |
| @article{over_surface_2012, | |
| title = {Surface {Chemistry} of {Ruthenium} {Dioxide} in {Heterogeneous} {Catalysis} and {Electrocatalysis}: {From} {Fundamental} to {Applied} {Research}}, | |
| volume = {112}, | |
| issn = {0009-2665}, | |
| shorttitle = {Surface {Chemistry} of {Ruthenium} {Dioxide} in {Heterogeneous} {Catalysis} and {Electrocatalysis}}, | |
| url = {http://dx.doi.org/10.1021/cr200247n}, | |
| doi = {10.1021/cr200247n}, | |
| number = {6}, | |
| urldate = {2014-03-26}, | |
| journal = {Chemical Reviews}, | |
| author = {Over, Herbert}, | |
| month = jun, | |
| year = {2012}, | |
| pages = {3356--3426} | |
| } | |
| @article{zhang_co_2001-1, | |
| title = {{CO} {Oxidation} on {Pd}(100) and {Pd}(111): {A} {Comparative} {Study} of {Reaction} {Pathways} and {Reactivity} at {Low} and {Medium} {Coverages}}, | |
| volume = {123}, | |
| shorttitle = {{CO} {Oxidation} on {Pd}(100) and {Pd}(111)}, | |
| url = {http://dx.doi.org/10.1021/ja002432f}, | |
| doi = {10.1021/ja002432f}, | |
| abstract = {We have performed density functional theory calculations with the generalized gradient approximation to investigate CO oxidation on a close-packed transition metal surface, Pd(111), and a more open surface, Pd(100), aiming to shed light on surface structure effects on reaction pathways and reactivity, an important issue in catalysis. Reaction pathways on both surfaces at two different coverages have been studied. It is found that the reaction pathways on both surfaces possess crucial common features despite the fact that they have different surface symmetries. Having determined reaction barriers in these systems, we find that the reaction on Pd(111) is strongly coverage dependent. Surface coverages, however, have little effect on the reaction on Pd(100). Calculations also reveal that the low coverage reactions are structure sensitive while the medium coverage reactions are not. Detailed discussions on these results are given.}, | |
| number = {6}, | |
| urldate = {2011-05-30}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Zhang, C. J. and Hu, P.}, | |
| month = feb, | |
| year = {2001}, | |
| pages = {1166--1172}, | |
| annote = {PMID: 11456670}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ITFQPND6/Zhang and Hu - 2001 - CO Oxidation on Pd(100) and Pd(111) A Comparativ.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/88ZFVQE2/ja002432f.html:text/html;CO Oxidation on Pd(100) and Pd(111)\: A Comparative Study of Reaction Pathways and Reactivity at Low and Medium Coverages - Journal of the American Chemical Society (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/V7GFTVJC/ja002432f.html:text/html} | |
| } | |
| @misc{hoffmann_kmc_generator_????, | |
| title = {{kMC}\_generator}, | |
| url = {http://github.com/mhoffman/kMC_generator}, | |
| urldate = {2010-04-16}, | |
| author = {Hoffmann, M J} | |
| } | |
| @article{hyldgaard_long-ranged_2000, | |
| title = {Long-ranged adsorbate-adsorbate interactions mediated by a surface-state band}, | |
| volume = {12}, | |
| issn = {0953-8984}, | |
| url = {http://iopscience.iop.org/0953-8984/12/1/103}, | |
| doi = {10.1088/0953-8984/12/1/103}, | |
| abstract = {The adsorbate-adsorbate interaction mediated by Shockley surface states on, for example, the (111) faces of noble metals, yields an oscillatory form modulated by a 1/d 2 envelope at asymptotic adsorbate separations d . For this interaction we obtain a non-perturbative analytical estimate, specified by experimentally accessible Shockley-state parameters and the finite Fermi-level phase shift F 0, which characterize the standing-wave patterns observed in scanning tunnelling microscopy (STM) images. We provide explicit interaction results for the phase shift value F = - /2 suggested by the STM measurements of sulphur adsorbates on Cu(111), and we attempt to relate our results to the corresponding observations of correlations in the adsorbate distribution function.}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2014-12-02}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Hyldgaard, Per and Persson, Mats}, | |
| month = jan, | |
| year = {2000}, | |
| pages = {L13}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SIP2K3BV/Hyldgaard and Persson - 2000 - Long-ranged adsorbate-adsorbate interactions media.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2DPE9XSM/103.html:text/html} | |
| } | |
| @article{kanai_role_2005, | |
| title = {Role of {Molecular} {Conjugation} in the {Surface} {Radical} {Reaction} of {Aldehydes} with {H}−{Si}(111): {First} {Principles} {Study}}, | |
| volume = {109}, | |
| issn = {1520-6106}, | |
| shorttitle = {Role of {Molecular} {Conjugation} in the {Surface} {Radical} {Reaction} of {Aldehydes} with {H}−{Si}(111)}, | |
| url = {http://dx.doi.org/10.1021/jp0527610}, | |
| doi = {10.1021/jp0527610}, | |
| abstract = {Within the current effort to understand and develop the organic functionalization of silicon surfaces, recent experiments have identified the radical chain reaction of unsaturated organic molecules with H-terminated silicon surfaces as a particularly promising route for controlled formation of such functionalized surfaces. Using periodic density functional theory calculations, we theoretically study and characterize the basic steps of the radical chain reaction mechanism for different aldehyde molecules (formaldehyde, benzaldehyde, propanaldehyde, propenaldehyde) reacting with the H?Si(111) surface, under the assumption that a Si dangling bond is initially present on the surface. Molecular conjugation is found to play a crucial role in the viability of the reaction, by controlling the delocalization of the spin density at the reaction intermediate. Interesting differences between our present results for aldehydes and our previous study for the reactions of alkene/alkyne molecules with H?Si(111) are observed and discussed (Takeuchi et al. J. Am. Chem. Soc. 2004, 126, 15890).}, | |
| number = {40}, | |
| urldate = {2013-08-28}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Kanai, Yosuke and Takeuchi, Noboru and Car, Roberto and Selloni, Annabella}, | |
| month = oct, | |
| year = {2005}, | |
| pages = {18889--18894} | |
| } | |
| @article{konwar_off-lattice_2011, | |
| title = {An off-lattice, self-learning kinetic {Monte} {Carlo} method using local environments}, | |
| volume = {135}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v135/i17/p174103_s1}, | |
| doi = {doi:10.1063/1.3657834}, | |
| abstract = {We present a method called local environment kinetic Monte Carlo (LE-KMC) method for efficiently performing off-lattice, self-learning kinetic Monte Carlo (KMC) simulations of activated processes in material systems. Like other off-lattice KMC schemes, new atomic processes can be found on-the-fly in LE-KMC. However, a unique feature of LE-KMC is that as long as the assumption that all processes and rates depend only on the local environment is satisfied, LE-KMC provides a general algorithm for (i) unambiguously describing a process in terms of its local atomic environments, (ii) storing new processes and environments in a catalog for later use with standard KMC, and (iii) updating the system based on the local information once a process has been selected for a KMC move. Search, classification, storage and retrieval steps needed while employing local environments and processes in the LE-KMC method are discussed. The advantages and computational cost of LE-KMC are discussed. We assess the performance of the LE-KMC algorithm by considering test systems involving diffusion in a submonolayer Ag and Ag-Cu alloy films on Ag(001) surface.}, | |
| number = {17}, | |
| urldate = {2012-11-05}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Konwar, Dhrubajit and Bhute, Vijesh J. and Chatterjee, Abhijit}, | |
| month = nov, | |
| year = {2011}, | |
| pages = {174103--174103--14} | |
| } | |
| @article{stuve_co_1984-1, | |
| title = {{CO} oxidation on {Pd}(100): {A} study of the coadsorption of oxygen and carbon monoxide}, | |
| volume = {146}, | |
| issn = {0039-6028}, | |
| shorttitle = {{CO} oxidation on {Pd}(100)}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602884902358}, | |
| doi = {16/0039-6028(84)90235-8}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}Oxygen adsorption, and coadsorption and reaction with CO were studied with temperature programmed reaction spectroscopy (TPRS), low energy electron diffraction (LEED), and high resolution electron energy loss spectroscopy (EELS). Oxygen adsorption at 300 K was studied for coverages up to 0.5, while coadsorption with CO was studied in the temperature range of 80 to 450 K, and O and CO coverages of 0 to 0.25 and 0 to 0.8, respectively. Oxygen adsorbed into p(2 × 2) islands for coverages in excess of 0.05 and yielded a fully developed p(2 × 2) structure for monolayer coverage at 300 K. The p(2 × 2)O pattern was gradually replaced by a c(2 × 2)O structure as the oxygen coverage was increased to 0.5. Oxygen desorption occurred in three temperature programmed desorption states at 840, 730, and 695 K. The highest temperature state was populated at all coverages, whereas the 730 and 695 K states appeared as the oxygen coverage exceeded 0.25 and 0.36, respectively. The 695 K state was unusually narrow suggesting attractive interactions in the oxygen adlayer for coverages of 0.36 to 0.5. For the surface precovered with 0.25 monolayer of oxygen, CO adsorption at 80 K caused a disordering of the p(2 × 2)O structure. At lower oxygen coverages CO initially adsorbed at sites apart from the oxygen domains, but also adsorbed within oxygen islands upon filling of the exterior sites. CO adsorption in the interior of the islands produced a directly interacting CO---Pd---O complex characterized by a CO stretching frequency of 2125 cm-1. Reaction-limited CO2 evolution occurred in three states; viz. reaction of CO with (1) isolated oxygen atoms or p(2 × 2)O islands at 420 K, (2) disordered oxygen islands at 360 K, and (3) by a low temperature reaction between 100 and 310 K due to the CO---Pd---O complexes. No evidence of molecularly adsorbed CO2 or carbonate (CO3) reaction intermediates was observed by EELS at 80 K.{\textless}/p{\textgreater}}, | |
| number = {1}, | |
| urldate = {2011-08-15}, | |
| journal = {Surface Science}, | |
| author = {Stuve, E.M. and Madix, R.J. and Brundle, C.R.}, | |
| month = oct, | |
| year = {1984}, | |
| pages = {155--178}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/AWXDAXPH/Stuve et al. - 1984 - CO oxidation on Pd(100) A study of the coadsorpti.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/M8XHRNXT/Stuve et al. - 1984 - CO oxidation on Pd(100) A study of the coadsorpti:} | |
| } | |
| @article{reich_control_2006, | |
| title = {Control the chirality of carbon nanotubes by epitaxial growth}, | |
| volume = {421}, | |
| issn = {0009-2614}, | |
| url = {http://www.sciencedirect.com/science/article/B6TFN-4JDMKMF-6/2/841453dd45e3828c7a0fb449fcde0eb2}, | |
| doi = {10.1016/j.cplett.2006.01.110}, | |
| abstract = {We propose an idea for the chirality-selective growth of nanotubes by controlling the type of caps that form on the catalyst at the nucleation stage. Particular caps could be favored by their epitaxial relationship to the solid catalyst surface and the corresponding tubes grow preferentially. We show by ab initio calculations that lattice-matched caps and tubes are more stable next to a Ni surface than non-lattice-matched structures. This explains the dominance of certain chiralities in samples grown by low-temperature chemical vapor deposition.}, | |
| number = {4-6}, | |
| urldate = {2010-04-09}, | |
| journal = {Chemical Physics Letters}, | |
| author = {Reich, Stephanie and Li, Lan and Robertson, John}, | |
| month = apr, | |
| year = {2006}, | |
| pages = {469--472} | |
| } | |
| @article{henkelman_dimer_1999, | |
| title = {A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives}, | |
| volume = {111}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v111/i15/p7010/s1&Agg=doi}, | |
| doi = {10.1063/1.480097}, | |
| number = {15}, | |
| urldate = {2010-05-25}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Henkelman, Graeme and Jónsson, Hannes}, | |
| year = {1999}, | |
| pages = {7010} | |
| } | |
| @article{evteev_atomic_2004, | |
| title = {Atomic mechanisms and kinetics of self-diffusion on the {Pd}(001) surface}, | |
| volume = {46}, | |
| url = {http://dx.doi.org/10.1134/1.1799201}, | |
| doi = {10.1134/1.1799201}, | |
| abstract = {Abstract The atomic mechanisms and kinetics of self-diffusion of Pd adatoms on a single-crystal Pd(001) surface are investigated using | |
| molecular dynamics simulation. It is shown that the migration of Pd adatoms on the Pd(001) surface predominantly occurs through | |
| the relay-race mechanism with the participation of substrate atoms. The activation energy for an elementary event of relay-race | |
| self-diffusion is calculated from the kinetic equation describing the change in the concentration of surface adatoms labeled | |
| at the initial instant of time.}, | |
| number = {9}, | |
| urldate = {2009-08-18}, | |
| journal = {Physics of the Solid State}, | |
| author = {Evteev, A. and Kosilov, A. and Solyanik, S.}, | |
| year = {2004}, | |
| pages = {1781--1784}, | |
| annote = {Did Molecular dynamics to find that Pd self-diffusion happens more likely by relay-race than by rolling stone. Relay-race has a barrier of 0.62+-.02eV whereas rolling-stone has 0.71-0.74eV. Relay-race means an adatoms dives into a bridge site in or under the surface and pops the neighboring atom into one of the neighbors' neighbors.} | |
| } | |
| @book{press_numerical_2007, | |
| edition = {3}, | |
| title = {Numerical {Recipes} 3rd {Edition}: {The} {Art} of {Scientific} {Computing}}, | |
| isbn = {0-521-88068-8}, | |
| shorttitle = {Numerical {Recipes} 3rd {Edition}}, | |
| publisher = {Cambridge University Press}, | |
| author = {Press, William and Teukolsky, Saul and Vetterling, William and Flannery, Brian}, | |
| month = sep, | |
| year = {2007} | |
| } | |
| @article{roussiere_structureactivity_2014, | |
| title = {Structure–{Activity} {Relationships} of {Nickel}–{Hexaaluminates} in {Reforming} {Reactions} {Part} {I}: {Controlling} {Nickel} {Nanoparticle} {Growth} and {Phase} {Formation}}, | |
| volume = {6}, | |
| copyright = {© 2014 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1867-3899}, | |
| shorttitle = {Structure–{Activity} {Relationships} of {Nickel}–{Hexaaluminates} in {Reforming} {Reactions} {Part} {I}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/cctc.201300960/abstract}, | |
| doi = {10.1002/cctc.201300960}, | |
| abstract = {The controlled synthesis of hexaaluminates ANiyAl12−yO19−δ (A=Ba, La, Sr, and y=0.25, 0.5, 1) is reported by a freeze drying route. This route allows the use of moderate temperatures of approximately 1200 °C to obtain hexaaluminates of high phase purity ({\textgreater}80 wt \%) as well as high specific surface areas (10–30 m2 g−1). Under reducing conditions at elevated temperatures, nickel expulsion from the hexaaluminate framework can be observed. High stability of the crystalline phase is observed even if all substitution cations leave the hexaaluminate framework. The moderate calcination temperature of 1200 °C facilitates the reducibility of the Ni–hexaaluminates compared to Ni–hexaaluminates calcined at 1600 °C. SEM and TEM imaging revealed that Ni–hexaaluminates with low Ni loading (y=0.25) and calcined at moderate temperature (1200 °C) lead under reducing atmosphere to the formation of strong textural growth and highly disperse and highly textured Ni0 nanoparticles. Nanoparticle growth is associated to surface defect sites occurring on the hexaaluminate platelets.}, | |
| language = {en}, | |
| number = {5}, | |
| urldate = {2015-03-04}, | |
| journal = {ChemCatChem}, | |
| author = {Roussière, Thomas and Schelkle, Korwin M. and Titlbach, Sven and Wasserschaff, Guido and Milanov, Andrian and Cox, Gerhard and Schwab, Ekkehard and Deutschmann, Olaf and Schulz, Linus and Jentys, Andreas and Lercher, Johannes and Schunk, Stephan A.}, | |
| month = may, | |
| year = {2014}, | |
| keywords = {Crystal growth, Electron microscopy, Nanoparticles, nickel, Reduction}, | |
| pages = {1438--1446}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SAHNFG3N/abstract\;jsessionid=C9112AF94EF86977D6C23215FD4ADF2D.html:text/html} | |
| } | |
| @article{shin_ab_2014, | |
| title = {Ab {Initio} {Study} of {Thin} {Oxide}–{Metal} {Overlayers} as an {Inverse} {Catalytic} {System} for {Dioxygen} {Reduction} and {Enhanced} {CO} {Tolerance}}, | |
| volume = {4}, | |
| url = {http://dx.doi.org/10.1021/cs501153p}, | |
| doi = {10.1021/cs501153p}, | |
| abstract = {Using first-principles density functional theory calculations, we used a thin oxide overlayer, such as MgO, on a metal surface as an inverse catalyst for dioxygen reduction. Surface distortions in the oxide layer, combined with the tunneling of electron from the underneath metal, activated the adsorbed O2 in the form of a superoxo or peroxo. On the other hand, the thin MgO overlayer readily prevents the π-back-bonding between CO and the metal surface, thereby efficiently mitigating the affinity of the metal surface for CO. The operating potential and overpotential for the oxygen reduction reaction (ORR) process have been estimated for various combinations of thin insulators and metals. The strongest binding intermediate in the overall reaction pathway influenced the overpotential. We show that for a Ag(100)-supported MgO surface, the ORR commences with a low overpotential, which is comparable to that of the Pt(111) surface. This suggests that an optimally chosen insulator?metal overlayer structure can yield a sharply tuned free energy profile for ORR.}, | |
| number = {11}, | |
| urldate = {2016-03-15}, | |
| journal = {ACS Catalysis}, | |
| author = {Shin, Dongbin and Sinthika, S. and Choi, Min and Thapa, Ranjit and Park, Noejung}, | |
| month = nov, | |
| year = {2014}, | |
| pages = {4074--4080} | |
| } | |
| @article{behm_adsorption_1980-1, | |
| title = {Adsorption of {CO} on {Pd}(100)}, | |
| volume = {73}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org/resource/1/jcpsa6/v73/i6/p2984_s1}, | |
| doi = {doi:10.1063/1.440430}, | |
| abstract = {Adsorption of CO on a Pd(100) surface was studied in detail mainly by LEED, UPS, work function and thermal desorption measurements. Analysis of the ordered c(2√2×√2) R 45° structure occurring at Θ=0.5 revealed that in this phase each CO molecule is bridge bonded to 2 Pd atoms with Pd–C distances of 1.93±0.07 Å and a C–O bond length of 1.15±0.1 Å, the molecular axis being oriented normal to the surface. The mutual configuration of the adsorbed molecules is explained in terms of a short‐range repulsive interaction model, which is supported by the observation that the isosteric heat of adsorption (Ead=38.5 kcal/mole) is constant up to a coverage of Θ?0.45. The photoelectron spectra exhibit two maxima at 7.9 (5σ+1π level) and 10.8 eV (4σ level) below the Fermi level which are in agreement with the observations with other Pd planes. This also holds for an electronic excitation associated with an energy of 13.5 eV as observed by electron energy loss spectroscopy. The variation of the sticking coefficient with coverage is described in terms of a second‐order precursor state model with repulsive interactions. The pre‐exponential factor for desorption (3×1016 sec−1) varies only little with coverage. The dipole moment of the adsorbate remains constant up to Θ?0.35 (0.17 D) where the overlayer starts to order, and exhibits an appreciable higher value near Θ=0.5. The maximum work function increase is Δϕmax=0.93 V at Θ=0.5. The differential entropy of the adsorbed layer around 450 K was derived from the experimental adsorption isotherms. Up to Θ=0.35 the data fall well between the limits of two theoretical models for localised and delocalised adsorption of noninteracting particles. Deviations at higher coverages reflect again the onset of ordering. The energetic and work function data are in some variance to results reported earlier which is ascribed to the fact that these quantities may be sensitively influenced by spurious amounts of carbon impurities on the surface.}, | |
| number = {6}, | |
| urldate = {2012-01-05}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Behm, R. J and Christmann, K. and Ertl, G. and Van Hove, M. A}, | |
| month = sep, | |
| year = {1980}, | |
| pages = {2984--2995}, | |
| file = {AIP Journal PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GP97XJTZ/Behm et al. - 1980 - Adsorption of CO on Pd(100).pdf:application/pdf;AIP Journal Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WZQK5UND/p2984_s1.html:text/html} | |
| } | |
| @article{zhdanov_simulation_1998-1, | |
| title = {Simulation of oxygen desorption from {Pt}(111)}, | |
| volume = {415}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602898006013}, | |
| doi = {10.1016/S0039-6028(98)00601-3}, | |
| abstract = {Using the Monte Carlo technique, we simulate the kinetics of temperature-programmed associative desorption (TPD) of oxygen atoms from Pt(111) at coverages below a quarter of the monolayer. Oxygen atoms are assumed to be adsorbed on a triangular lattice of fcc sites. Nearest-neighbour (nn) O–O lateral interactions, ϵ1, are considered to be strongly repulsive so that there are no occupied nn sites. The second- and third-nn interactions, ϵ2≥0 and ϵ3⩽0 (positive values correspond to repulsion), are chosen to reproduce the p(2×2) ordering of oxygen atoms. Comparison between the simulations and experimental TPD spectra for the O/Pt(111) system is supporting repulsive O–O interactions. More specifically, the TPD spectra are hard to reconcile with the assumption that the O–O lateral interactions are partly attractive and that this attraction is sufficiently strong to stabilize the p(2×2) islands at low coverages and relatively high temperatures (∼400 K). The consequence of this finding for interpretation of available experimental data on oxygen diffusion on Pt(111) is discussed in detail.}, | |
| number = {3}, | |
| urldate = {2015-02-04}, | |
| journal = {Surface Science}, | |
| author = {Zhdanov, V. P. and Kasemo, B.}, | |
| month = oct, | |
| year = {1998}, | |
| keywords = {Computer simulations, Islands, Lateral interactions, Low index single crystal surfaces, Surface diffusion, Thermal desorption}, | |
| pages = {403--410} | |
| } | |
| @article{peskov_stochastic_2002, | |
| title = {Stochastic model of reaction rate oscillations in the {CO} oxidation on nm-sized palladium particles}, | |
| volume = {116}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org/resource/1/jcpsa6/v116/i5/p2098_s1}, | |
| doi = {doi:10.1063/1.1429234}, | |
| abstract = {A mesoscopic stochastic model of the catalytic reaction 2CO+O2→2CO2 on the surface of a metal particle is considered. The model is a Markovian chain of elementary reaction steps, which mimics the catalytic oxidation of CO on a nm-sized Pd particle. The model takes into account the effect of the particle size on the reaction rate and the role of temporal fluctuations of the concentrations of the reactants. The main goal of the paper is the comparison of the dynamics produced by the stochastic model and the deterministic model obtained via averaging of the master equation, while the catalyst particle size is reduced. Intrinsic fluctuations during the reaction are shown to change the reaction kinetics drastically for small metal particles with only several hundreds of surface atoms. © 2002 American Institute of Physics.}, | |
| number = {5}, | |
| urldate = {2012-01-02}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Peskov, N. V and Slinko, M. M and Jaeger, N. I}, | |
| month = feb, | |
| year = {2002}, | |
| pages = {2098--2106}, | |
| file = {AIP Journal PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CIUJTE4B/Peskov et al. - 2002 - Stochastic model of reaction rate oscillations in .pdf:application/pdf;AIP Journal Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CUT4B2BU/p2098_s1.html:text/html} | |
| } | |
| @incollection{buchholz_kronecker_2004, | |
| series = {Lecture {Notes} in {Computer} {Science}}, | |
| title = {Kronecker {Based} {Matrix} {Representations} for {Large} {Markov} {Models}}, | |
| volume = {2925}, | |
| isbn = {978-3-540-22265-1}, | |
| url = {http://www.springerlink.com.eaccess.ub.tum.de/content/pwfchgx76yb87ltm/abstract/}, | |
| abstract = {State-based analysis of discrete event systems notoriously suffers from the largeness of state spaces, which often grow exponentially with the size of the model. Since non-trivial models tend to be built by submodels in some hierarchical or compositional manner, one way to achieve a compact representation of the associated state-transition system is to use Kronecker representations that accommodate the structure of a model at the level of a state transition system. In this paper, we present the fundamental idea of Kronecker representation and discuss two different kinds of representations, namely modular representations and hierarchical representations. Additionally, we briefly outline how the different representations can be exploited in efficient analysis algorithms.}, | |
| urldate = {2012-04-14}, | |
| booktitle = {Validation of {Stochastic} {Systems}}, | |
| publisher = {Springer Berlin / Heidelberg}, | |
| author = {Buchholz, Peter and Kemper, Peter}, | |
| editor = {Baier, Christel and Haverkort, Boudewijn and Hermanns, Holger and Katoen, Joost-Pieter and Siegle, Markus}, | |
| year = {2004}, | |
| keywords = {Computer Science}, | |
| pages = {367--376} | |
| } | |
| @article{lunn_formulas_1919, | |
| title = {Some {Formulas} {Concerning} {Surface} {Tension}}, | |
| volume = {41}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja01461a011}, | |
| doi = {10.1021/ja01461a011}, | |
| number = {4}, | |
| urldate = {2014-04-29}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Lunn, Arthur}, | |
| month = apr, | |
| year = {1919}, | |
| pages = {620--621} | |
| } | |
| @article{schaefer_coupling_2013-1, | |
| title = {Coupling of kinetic {Monte} {Carlo} simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling}, | |
| volume = {138}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v138/i5/p054102_s1}, | |
| doi = {doi:10.1063/1.4789419}, | |
| abstract = {We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.}, | |
| number = {5}, | |
| urldate = {2013-04-24}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Schaefer, C. and Jansen, A. P. J.}, | |
| month = feb, | |
| year = {2013}, | |
| pages = {054102--054102--9} | |
| } | |
| @misc{mousseau_private_2010, | |
| title = {private communications}, | |
| author = {Mousseau, Normand}, | |
| month = jun, | |
| year = {2010} | |
| } | |
| @misc{hoffmann_kmos_2012, | |
| title = {kmos}, | |
| url = {http://mhoffman.github.com/kmos/}, | |
| author = {Hoffmann, Max J}, | |
| year = {2012} | |
| } | |
| @article{lunn._principle_1920, | |
| title = {A {Principle} of {Duality} in {Thermodynamics}}, | |
| volume = {15}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRev.15.269}, | |
| doi = {10.1103/PhysRev.15.269}, | |
| abstract = {Statement of the Principle and Comparison with Dualities already Known.—It is shown that the general relations in thermodynamics can be arranged so as to exhibit a duality such that energy is dual to entropy and temperature to its reciprocal, leading to a systematic scheme of transformation of variables which may have value similar to the analogous principles already recognized in geometry, mechanics, and electromagnetic theory. It is pointed out that each physical concept has thus two corresponding modes of analytic representation and the same analytic form two physical interpretations.}, | |
| number = {4}, | |
| urldate = {2014-04-29}, | |
| journal = {Physical Review}, | |
| author = {Lunn., Arthur C.}, | |
| month = apr, | |
| year = {1920}, | |
| pages = {269--276} | |
| } | |
| @article{studt_co_2013, | |
| title = {{CO} and {CO}2 {Hydrogenation} to {Methanol} {Calculated} {Using} the {BEEF}-{vdW} {Functional}}, | |
| volume = {143}, | |
| issn = {1011-372X, 1572-879X}, | |
| url = {http://link.springer.com/article/10.1007/s10562-012-0947-5}, | |
| doi = {10.1007/s10562-012-0947-5}, | |
| abstract = {Abstract Hydrogenation of CO and CO2 to methanol on a stepped copper surface has been calculated using the BEEF-vdW functional and is compared to values derived with RPBE. It is found that the inclusion of vdW forces in the BEEF-vdW functional yields a better description of CO2 hydrogenation as compared to RPBE. These differences are significant for a qualitative description of the overall methanol synthesis kinetics and it is suggested that the selectivity with respect to CO and CO2 is only described correctly with BEEF-vdW. Graphical Abstract}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2015-01-20}, | |
| journal = {Catalysis Letters}, | |
| author = {Studt, Felix and Abild-Pedersen, Frank and Varley, Joel B. and Nørskov, Jens K.}, | |
| month = jan, | |
| year = {2013}, | |
| keywords = {Catalysis, Copper, copper, density functional theory calculations, Industrial Chemistry/Chemical Engineering, Methanol synthesis, Organometallic Chemistry, Physical chemistry, Reaction mechanism, van der Waals}, | |
| pages = {71--73}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HBA49A8F/Studt et al. - 2013 - CO and CO2 Hydrogenation to Methanol Calculated Us.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HMUJIVA5/s10562-012-0947-5.html:text/html} | |
| } | |
| @article{zumbach_new_1983, | |
| title = {New approach to the calculation of density functionals}, | |
| volume = {28}, | |
| url = {http://link.aps.org/abstract/PRA/v28/p544}, | |
| doi = {10.1103/PhysRevA.28.544}, | |
| abstract = {The density-functional theory relates the ground-state properties of an N-electron system to a universal functional of the charge density. In this paper we discuss a functional which avoids the problems of the Hohenberg-Kohn theory. We show that this functional can be calculated exactly, at least in principle. We present an upper bound for this functional, which is applied to the case N=1 and to the jellium problem. This upper bound is exact for N=1.}, | |
| number = {2}, | |
| urldate = {2008-07-15}, | |
| journal = {Physical Review A}, | |
| author = {Zumbach, Gil and Maschke, Klaus}, | |
| year = {1983}, | |
| note = {Copyright (C) 2008 The American Physical Society; Please report any problems to prola@aps.org}, | |
| pages = {544}, | |
| file = {PROLA Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZFEBCC87/p544_1.html:text/html} | |
| } | |
| @article{russell_diesel_2011, | |
| title = {Diesel {Oxidation} {Catalysts}}, | |
| volume = {53}, | |
| issn = {0161-4940}, | |
| url = {http://www.tandfonline.com/doi/abs/10.1080/01614940.2011.596429}, | |
| doi = {10.1080/01614940.2011.596429}, | |
| number = {4}, | |
| urldate = {2011-11-02}, | |
| journal = {Catalysis Reviews}, | |
| author = {Russell, April and Epling, William S.}, | |
| month = oct, | |
| year = {2011}, | |
| pages = {337--423}, | |
| file = {Taylor & Francis Online \:\: Diesel Oxidation Catalysts - Catalysis Reviews - Volume 53, Issue 4:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/U9KIHG2K/01614940.2011.html:text/html} | |
| } | |
| @article{hoffmann_co_2014, | |
| title = {{CO} {Oxidation} on {Pd}(100) {Versus} {PdO}(101)-({\textbackslash}sqrt\{5\}{\textbackslash}times {\textbackslash}sqrt\{5\}){R}27{\textasciicircum}\{{\textbackslash}circ\}: {First}-{Principles} {Kinetic} {Phase} {Diagrams} and {Bistability} {Conditions}}, | |
| volume = {57}, | |
| issn = {1022-5528, 1572-9028}, | |
| shorttitle = {{CO} {Oxidation} on {Pd}(100) {Versus} {PdO}(101)-({\textbackslash}sqrt\{5\}{\textbackslash}times {\textbackslash}sqrt\{5\}){R}27{\textasciicircum}\{{\textbackslash}circ\}}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1007/s11244-013-0172-5}, | |
| doi = {10.1007/s11244-013-0172-5}, | |
| abstract = {We present first-principles kinetic Monte Carlo (1p-kMC) simulations addressing the CO oxidation reaction at Pd(100) for gas-phase conditions ranging from ultra-high vacuum to ambient pressures and elevated temperatures. For the latter technologically relevant regime there is a long-standing debate regarding the nature of the active surface. The pristine metallic surface, an ultra-thin TeX({\textbackslash}sqrt\{5\}{\textbackslash}times {\textbackslash}sqrt\{5\})R27{\textasciicircum}\{{\textbackslash}circ\} PdO(101) surface oxide, and thicker oxide layers have each been suggested as the active state. We investigate these hypotheses with 1p-kMC simulations focusing on either the Pd(100) surface or the PdO(101) surface oxide and intriguingly obtain a range of (T, p)-conditions where both terminations appear metastable. The predicted bistability regime nicely ties in with oscillatory behavior reported experimentally by Hendriksen et al. (Catal Today 105:234, 2005). Within this regime we find that both surface terminations exhibit very similar intrinsic reactivity, which puts doubts on attempts to assign the catalytic function to just one active state.}, | |
| language = {en}, | |
| number = {1-4}, | |
| urldate = {2014-02-04}, | |
| journal = {Topics in Catalysis}, | |
| author = {Hoffmann, Max J. and Reuter, Karsten}, | |
| month = feb, | |
| year = {2014}, | |
| keywords = {Bistability, Catalysis, Characterization and Evaluation of Materials, Condensed Matter - Materials Science, CO oxidation catalysis, Density-functional theory, First-principles kinetic Monte Carlo, Industrial Chemistry/Chemical Engineering, In situ characterization, Pharmacy, Physical chemistry}, | |
| pages = {159--170} | |
| } | |
| @article{tracy_structural_1969-1, | |
| title = {Structural {Influences} on {Adsorbate} {Binding} {Energy}. {I}. {Carbon} {Monoxide} on (100) {Palladium}}, | |
| volume = {51}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/?JCP/51/4852/1&Agg=doi}, | |
| doi = {10.1063/1.1671876}, | |
| number = {11}, | |
| urldate = {2011-08-15}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Tracy, J. C.}, | |
| year = {1969}, | |
| pages = {4852} | |
| } | |
| @article{muhler_role_1994, | |
| title = {On the role of adsorbed atomic oxygen and {CO}2 in copper based methanol synthesis catalysts}, | |
| volume = {25}, | |
| issn = {1011-372X, 1572-879X}, | |
| url = {http://link.springer.com/article/10.1007/BF00815409}, | |
| doi = {10.1007/BF00815409}, | |
| abstract = {The role of adsorbed atomic oxygen in methanol synthesis is investigated by a series of transient experiments of the interaction of CO and CO2 with a ternary Cu/ZnO/Al2O3 catalyst under methanol synthesis conditions. In particular, the response of adding CO and CO2 aspulses and assteps to the reaction gas mixture is studied. Hereby it is possible to study both the formation of CO2 from the reaction of adsorbed atomic oxygen (O-*) with CO, and the dissociation of CO2 in situ, i.e., while the catalyst is producing methanol. The experiments show no evidence of a significant coverage of O-* under methanol synthesis conditions. In addition, it is shown that CO2 is the main carbon source in methanol synthesis under the given conditions.}, | |
| language = {en}, | |
| number = {1-2}, | |
| urldate = {2015-08-10}, | |
| journal = {Catalysis Letters}, | |
| author = {Muhler, Martin and Törnqvist, Eric and Nielsen, Lars P. and Clausen, Bjerne S. and Topsøe, Henrik}, | |
| month = mar, | |
| year = {1994}, | |
| keywords = {Catalysis, Cu, Industrial Chemistry/Chemical Engineering, Methanol synthesis, Pharmacy, Physical chemistry, transient kinetics}, | |
| pages = {1--10}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HDHEUZFZ/Muhler et al. - 1994 - On the role of adsorbed atomic oxygen and CO2 in c.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IRNWFWE4/BF00815409.html:text/html} | |
| } | |
| @article{bligaard_bronsted-evans-polanyi_2004, | |
| title = {The {Brønsted}-{Evans}-{Polanyi} relation and the volcano curve in heterogeneous catalysis}, | |
| volume = {224}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/B6WHJ-4C4BK02-2/2/dccf62e0a9ba8f28beb5c2d8faeee3c3}, | |
| doi = {10.1016/j.jcat.2004.02.034}, | |
| abstract = {A number of elementary reactions at metal surfaces show a linear Brønsted-Evans-Polanyi relation between the activation energy and the reaction energy, and reactions belonging to the same class even follow the same relation. We investigate the implications of this finding on the kinetics of surface-catalyzed chemical processes. We focus in particular on the variation in the activity from one metal to the next. By analyzing a number of simple microkinetic models we show that the reaction rate under given reaction conditions shows a maximum as a function of the dissociative adsorption energy of the key reactant, and that for most conditions this maximum is in the same range of reaction energies. We also provide a database of chemisorption energies calculated using density-functional theory for a number of simple gas molecules on 13 different transition metals. An important part of the analysis consists of developing a general framework for analyzing the maximum rate. We use these concepts to rationalize trends in the catalytic activity of a number of metals for the methanation process.}, | |
| number = {1}, | |
| urldate = {2011-02-03}, | |
| journal = {Journal of Catalysis}, | |
| author = {Bligaard, T. and Nørskov, J.K. and Dahl, S. and Matthiesen, J. and Christensen, C.H. and Sehested, J.}, | |
| month = may, | |
| year = {2004}, | |
| keywords = {Bond energies, Density functional theory, Linear free energy relationships, Methanation, Microkinetic models, Periodic trends in catalysis}, | |
| pages = {206--217}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CMDI8VA7/Bligaard et al. - 2004 - The Brønsted-Evans-Polanyi relation and the volcan.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2RZBECG4/Bligaard et al. - 2004 - The Brønsted-Evans-Polanyi relation and the volcan:} | |
| } | |
| @article{lausche_effect_2013, | |
| title = {On the effect of coverage-dependent adsorbate–adsorbate interactions for {CO} methanation on transition metal surfaces}, | |
| volume = {307}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951713002923}, | |
| doi = {10.1016/j.jcat.2013.08.002}, | |
| abstract = {Heterogeneously catalyzed reactions involving the dissociation of strongly bonded molecules typically need quite reactive catalysts with high coverages of intermediate molecules. Methanation of carbon monoxide is one example, where CO dissociation has been reported to take place on step sites with a high coverage of CO. At these high coverages, reaction intermediates experience interaction effects that typically reduce their adsorption energies. Herein, the effect of these interactions on the activities of transition metals for CO methanation is investigated. For transition metals that have low coverages of reactants, the effect is minimal. But for materials with high coverages under reaction conditions, rates can change by several orders of magnitude. Nevertheless, the position of the maximum of the activity volcano does not shift significantly, and the rates at the maximum are only slightly perturbed by adsorbate–adsorbate interactions. In order to accurately describe selectivities, however, adsorbate–adsorbate interactions will likely need to be included.}, | |
| urldate = {2015-02-24}, | |
| journal = {Journal of Catalysis}, | |
| author = {Lausche, Adam C. and Medford, Andrew J. and Khan, Tuhin Suvra and Xu, Yue and Bligaard, Thomas and Abild-Pedersen, Frank and Nørskov, Jens K. and Studt, Felix}, | |
| month = nov, | |
| year = {2013}, | |
| keywords = {Adsorbate–adsorbate interactions, CO methanation, Coverage effects, Density functional theory, Heterogeneous catalysis, Scaling relations}, | |
| pages = {275--282}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6BQM3RZA/Lausche et al. - 2013 - On the effect of coverage-dependent adsorbate–adso.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GXC9AAGB/S0021951713002923.html:text/html} | |
| } | |
| @article{german_subsurface_2009, | |
| title = {Subsurface {Incorporation} of {Oxygen} into {Palladium}(111): {A} {Theoretical} {Study} of {Energetics} and {Kinetics}}, | |
| volume = {113}, | |
| issn = {1932-7447}, | |
| shorttitle = {Subsurface {Incorporation} of {Oxygen} into {Palladium}(111)}, | |
| url = {http://dx.doi.org/10.1021/jp904758x}, | |
| doi = {10.1021/jp904758x}, | |
| abstract = {The kinetic and thermodynamic characteristics of oxygen penetration of palladium (111) surface are studied using the DFT cluster method. The activation energy and the energy difference between the adsorbed and subsurface states of oxygen atom as well as the corresponding frequency and geometrical characteristics are computed from the minimum energy paths describing the penetration process. A simple analytical model of this process is suggested and is applied in order to gain insight into its mechanism and estimate its rate. This approach is used to predict the trends in the activation barriers for the penetration of a single oxygen atom on several transition metals showing Pd to have the lowest barrier (37 kcal/mol as opposed to 44?46 kcal/mol with Pt, Ru, Rh, and Ir). It is also applied to show that the dependence of the activation energy on the reaction heat is described by the linear BEP relation and that the activation barrier declines with the oxygen coverage of (111) palladium surface.}, | |
| number = {34}, | |
| urldate = {2013-02-07}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {German, Ernst D. and Sheintuch, Moshe and Kuznetsov, Alexander M.}, | |
| month = aug, | |
| year = {2009}, | |
| pages = {15326--15336} | |
| } | |
| @article{hoffmann_multi-lattice_2015-1, | |
| title = {Multi-{Lattice} {Kinetic} {Monte} {Carlo} {Simulations} from {First}-{Principles}: {Reduction} of the {Pd}(100) {Surface} {Oxide} by {CO}}, | |
| shorttitle = {Multi-{Lattice} {Kinetic} {Monte} {Carlo} {Simulations} from {First}-{Principles}}, | |
| url = {http://dx.doi.org/10.1021/cs501352t}, | |
| doi = {10.1021/cs501352t}, | |
| abstract = {We present a multi-lattice kinetic Monte Carlo (kMC) approach that efficiently describes the atomistic dynamics of morphological transitions between commensurate structures at crystal surfaces. As an example we study the reduction of a (√5?√5)R27° PdO(101) overlayer on Pd(100) in a CO atmosphere. Extensive density-functional theory calculations are used to establish an atomistic pathway for the oxide reduction process. First-principles multi-lattice kMC simulations on the basis of this pathway fully reproduce the experimental temperature dependence of the reduction rate [Fernandes et al., Surf. Sci., 2014, 621, 31-39] and highlight the crucial role of elementary processes special to the boundary between oxide and metal domains.}, | |
| urldate = {2015-01-26}, | |
| journal = {ACS Catalysis}, | |
| author = {Hoffmann, Max and Scheffler, Matthias and Reuter, Karsten}, | |
| year = {2015} | |
| } | |
| @article{vogel_lokale_2012-1, | |
| title = {Lokale katalytische {Zündung} der {CO}-{Oxidation} auf individuellen niedrig-indizierten {Pt}- und {Pd}-{Oberflächen}: kombinierte {PEEM}-, {MS}- und {DFT}-{Untersuchungen}}, | |
| volume = {124}, | |
| copyright = {Copyright © 2012 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1521-3757}, | |
| shorttitle = {Lokale katalytische {Zündung} der {CO}-{Oxidation} auf individuellen niedrig-indizierten {Pt}- und {Pd}-{Oberflächen}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/ange.201204031/abstract}, | |
| doi = {10.1002/ange.201204031}, | |
| language = {de}, | |
| number = {40}, | |
| urldate = {2013-02-06}, | |
| journal = {Angewandte Chemie}, | |
| author = {Vogel, Diana and Spiel, Christian and Suchorski, Yuri and Trinchero, Adriana and Schlögl, Robert and Grönbeck, Henrik and Rupprechter, Günther}, | |
| year = {2012}, | |
| keywords = {CO-oxidation, DFT-Rechnungen, Heterogene Katalyse, Katalytische Zündung, Photoemissionselektronenmikroskopie}, | |
| pages = {10185--10189} | |
| } | |
| @article{buurmans_heterogeneities_2012, | |
| title = {Heterogeneities of individual catalyst particles in space and time as monitored by spectroscopy}, | |
| volume = {4}, | |
| copyright = {© 2012 Nature Publishing Group, a division of Macmillan Publishers Limited. All Rights Reserved.}, | |
| issn = {1755-4330}, | |
| url = {http://www.nature.com/nchem/journal/v4/n11/full/nchem.1478.html}, | |
| doi = {10.1038/nchem.1478}, | |
| abstract = {Recent years have witnessed the introduction of spatiotemporal spectroscopy for the characterization of catalysts at work at previously unattainable resolution and sensitivity. They have revealed that heterogeneous catalysts are more heterogeneous than often expected. Dynamic changes in the nature of active sites, such as their distribution and accessibility, occur both between and within particles. Scientists now have micro- and nanospectroscopic methods at hand to improve the understanding of catalyst heterogeneities and exploit them in catalyst design. Here we review the latest developments within this lively field. The trends include detection of single particles or molecules, super-resolution imaging, the transition from two- to three-dimensional imaging, selective staining, integration of spectroscopy with electron microscopy or scanning probe methods, and measuring under realistic reaction conditions. Such experimental approaches change the hitherto somewhat static picture of heterogeneous catalysis into one that acknowledges that catalysts behave almost like living objects — explaining why many characterization methods from the life sciences are being incorporated into catalysis research.}, | |
| language = {en}, | |
| number = {11}, | |
| urldate = {2015-03-03}, | |
| journal = {Nature Chemistry}, | |
| author = {Buurmans, Inge L. C. and Weckhuysen, Bert M.}, | |
| month = nov, | |
| year = {2012}, | |
| keywords = {Catalysis, Materials chemistry, surface chemistry}, | |
| pages = {873--886}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FS2X7IDQ/Buurmans and Weckhuysen - 2012 - Heterogeneities of individual catalyst particles i.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/P2ZZ7C9P/nchem.1478.html:text/html} | |
| } | |
| @book{kohanoff_electronic_2006, | |
| title = {Electronic {Structure} {Calculations} for {Solids} and {Molecules}: {Theory} and {Computational} {Methods}}, | |
| isbn = {978-1-139-45348-6}, | |
| shorttitle = {Electronic {Structure} {Calculations} for {Solids} and {Molecules}}, | |
| abstract = {Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.}, | |
| language = {en}, | |
| publisher = {Cambridge University Press}, | |
| author = {Kohanoff, Jorge}, | |
| month = jun, | |
| year = {2006}, | |
| keywords = {Science / Physics / Condensed Matter, Science / Physics / General} | |
| } | |
| @article{yeh_ewald_1999, | |
| title = {Ewald summation for systems with slab geometry}, | |
| volume = {111}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/111/7/10.1063/1.479595}, | |
| doi = {10.1063/1.479595}, | |
| abstract = {We propose a modification in the three-dimensional Ewald summation technique for calculations of long-range Coulombic forces for systems with a slab geometry that are periodic in two dimensions and have a finite length in the third dimension. The proposed method adds a correction term to the standard Ewald summation formula. To test the current method, molecular dynamics simulations on water between Pt(111) walls have been carried out. For a more direct test, the calculation of the pair forces between two point charges has been also performed. An excellent agreement with the results from simulations using the rigorous two dimensional Ewald summation technique were obtained. We observed that a significant reduction in computing time can be achieved when the proposed modification is used.}, | |
| number = {7}, | |
| urldate = {2015-02-19}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Yeh, In-Chul and Berkowitz, Max L.}, | |
| month = aug, | |
| year = {1999}, | |
| keywords = {Molecular dynamics}, | |
| pages = {3155--3162}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IFRQIMKH/Yeh and Berkowitz - 1999 - Ewald summation for systems with slab geometry.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/B7CWAD28/1.html:text/html} | |
| } | |
| @article{albao_kinetic_2009-1, | |
| title = {Kinetic {Monte} {Carlo} simulation of an atomistic model for oxide island formation and step pinning during etching by oxygen of vicinal {Si}(100)}, | |
| volume = {517}, | |
| issn = {0040-6090}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0040609008012765}, | |
| doi = {10.1016/j.tsf.2008.10.055}, | |
| abstract = {A lattice-gas model is developed to describe the simultaneous oxidation and etching of Si(100) surfaces exposed oxygen. The model incorporates nucleation of oxide islands via conversion of on-surface to back-bonded oxygen, together with an observed transformation in the shapes of just-formed islands from linear to two-dimensional. Model analysis via Kinetic Monte Carlo simulation quantifies oxygen uptake and oxide island nucleation kinetics, including possible enhanced nucleation at step edges. Simulated etching of vicinal Si(100) surfaces reveals that receding steps are pinned by oxide islands and transform into finger-like structures even at higher temperatures where oxide island growth is inhibited.}, | |
| number = {6}, | |
| urldate = {2015-03-06}, | |
| journal = {Thin Solid Films}, | |
| author = {Albao, Marvin A. and Chuang, Feng-Chuan and Evans, J. W.}, | |
| month = jan, | |
| year = {2009}, | |
| keywords = {Etching, Kinetic Monte Carlo simulation, Nucleation, Si oxidation, Thin film growth}, | |
| pages = {1949--1957}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JT7A4JWN/Albao et al. - 2009 - Kinetic Monte Carlo simulation of an atomistic mod.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TBDCISM2/S0040609008012765.html:text/html} | |
| } | |
| @article{setyawan_high-throughput_2010, | |
| title = {High-throughput electronic band structure calculations: {Challenges} and tools}, | |
| volume = {49}, | |
| issn = {09270256}, | |
| shorttitle = {High-throughput electronic band structure calculations}, | |
| url = {http://linkinghub.elsevier.com/retrieve/pii/S0927025610002697}, | |
| doi = {10.1016/j.commatsci.2010.05.010}, | |
| number = {2}, | |
| urldate = {2012-03-12}, | |
| journal = {Computational Materials Science}, | |
| author = {Setyawan, Wahyu and Curtarolo, Stefano}, | |
| month = aug, | |
| year = {2010}, | |
| pages = {299--312} | |
| } | |
| @article{gaillard_improved_2010, | |
| title = {Improved current collection in {WO}3:{Mo}/{WO}3 bilayer photoelectrodes}, | |
| volume = {25}, | |
| issn = {2044-5326}, | |
| shorttitle = {Improved current collection in {WO}3}, | |
| url = {http://journals.cambridge.org/article_S0884291400005707}, | |
| doi = {10.1557/JMR.2010.0019}, | |
| abstract = {We report on the incorporation of molybdenum into tungsten oxide by co-sputtering and its effect on solar-powered photoelectrochemical (PEC) water splitting. Our study shows that Mo incorporation in the bulk of the film (WO3:Mo) results in poor PEC performance when compared with pure WO3, most likely due to defects that trap photo-generated charge carriers. However, when a WO3:Mo/WO3 bilayer electrode is used, a 20\% increase of the photocurrent density at 1.6 V versus saturated calomel reference electrode is observed compared with pure WO3. Morphological and microstructural analysis of the WO3:Mo/WO3 bilayer structure reveals that it is formed by coherent growth of the WO3:Mo top layer on the WO3 bottom layer. This effect allows an optimization of the electronic surface structure of the electrode while maintaining good crystallographic properties in the bulk.}, | |
| number = {01}, | |
| urldate = {2015-08-27}, | |
| journal = {Journal of Materials Research}, | |
| author = {Gaillard, Nicolas and Cole, Brian and Kaneshiro, Jess and Miller, Eric L. and Marsen, Bjorn and Weinhardt, Lothar and Bär, Marcus and Heske, Clemens and Ahn, Kwang-Soon and Yan, Yanfa and Al-Jassim, Mowafak M.}, | |
| year = {2010}, | |
| pages = {45--51}, | |
| file = {Cambridge Journals Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PWUJAGI4/displayAbstract.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3SSK5MAI/Gaillard et al. - 2010 - Improved current collection in WO3MoWO3 bilayer .pdf:application/pdf} | |
| } | |
| @article{bloch_uber_1929, | |
| title = {Über die {Quantenmechanik} der {Elektronen} in {Kristallgittern}}, | |
| volume = {52}, | |
| issn = {0044-3328}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1007/BF01339455}, | |
| doi = {10.1007/BF01339455}, | |
| abstract = {Die Bewegung eines Elektrons im Gitter wird untersucht, indem wir uns dieses durch ein zunächst streng dreifach periodisches Kraftfeld schematisieren. Unter Hinzunahme der F ermischen Statistik auf die Elektronen gestattet unser Modell Aussagen über den von ihnen herrührenden Anteil der spezifischen Wärme des Kristalls. Ferner wird gezeigt, daß die Berücksichtigung der thermischen Gitterschwingungen Größenordnung und Temperaturabhängigkeit der elektrischen Leitfähigkeit von Metallen in qualitativer Übereinstimmung mit der Erfahrung ergibt.}, | |
| language = {de}, | |
| number = {7-8}, | |
| urldate = {2014-04-28}, | |
| journal = {Zeitschrift für Physik}, | |
| author = {Bloch, Felix}, | |
| month = jul, | |
| year = {1929}, | |
| keywords = {Elementary Particles and Nuclei, Nuclear Fusion, Nuclear Physics, Heavy Ions, Hadrons}, | |
| pages = {555--600} | |
| } | |
| @article{cubuk_morphological_2013, | |
| title = {Morphological {Evolution} of {Si} {Nanowires} upon {Lithiation}: {A} {First}-{Principles} {Multiscale} {Model}}, | |
| issn = {1530-6984}, | |
| shorttitle = {Morphological {Evolution} of {Si} {Nanowires} upon {Lithiation}}, | |
| url = {http://dx.doi.org/10.1021/nl400132q}, | |
| doi = {10.1021/nl400132q}, | |
| abstract = {Silicon is a promising anode material for high-capacity Li-ion batteries. Recent experiments show that lithiation of crystalline silicon nanowires leads to highly anisotropic morphologies. This has been interpreted as due to anisotropy in equilibrium interface energies, but this interpretation does not capture the dynamic, nonequilibrium nature of the lithiation process. Here, we provide a comprehensive explanation of experimentally observed morphological changes, based on first-principles multiscale simulations. We identify reaction paths and associated structural transformations for Li insertion into the Si \{110\} and \{111\} surfaces and calculate the relevant energy barriers from density functional theory methods. We then perform kinetic Monte Carlo simulations for nanowires with surfaces of different orientations, which reproduce to a remarkable degree the experimentally observed profiles and the relative reaction front rates.}, | |
| urldate = {2013-04-04}, | |
| journal = {Nano Letters}, | |
| author = {Cubuk, Ekin D. and Wang, Wei L. and Zhao, Kejie and Vlassak, Joost J. and Suo, Zhigang and Kaxiras, Efthimios}, | |
| month = mar, | |
| year = {2013} | |
| } | |
| @article{liu_co_2007, | |
| title = {{CO} {Oxidation} on {Rh}(100): {Multisite} {Atomistic} {Lattice}-{Gas} {Modeling}}, | |
| volume = {111}, | |
| issn = {1932-7447}, | |
| shorttitle = {{CO} {Oxidation} on {Rh}(100)}, | |
| url = {http://dx.doi.org/10.1021/jp071944e}, | |
| doi = {10.1021/jp071944e}, | |
| abstract = {A detailed multisite atomistic lattice-gas model is applied for CO oxidation on single-crystal Rh(100) surfaces under low-pressure conditions. Its behavior is analyzed by kinetic Monte Carlo simulation accounting for high adspecies surface mobility. The model input includes binding energies and interactions for CO and oxygen adspecies as well as a prescription of the adsorption?desorption dynamics and of the reaction pathway and energetics. Density functional theory (DFT) provides some guidance as to these energies, but significant uncertainties remain, particularly regarding the CO binding site on Rh(100). Thus, most modeling is performed with a judiciously chosen set of energetics in light of existing experimental evidence. We examine (i) the ordering and temperature-programmed desorption kinetics of the individual reactant adspecies, CO and oxygen, on Rh(100) and (ii) ordering in the mixed reactant adlayer and CO oxidation kinetics as reflected in temperature-programmed reaction spectra.}, | |
| number = {40}, | |
| urldate = {2015-01-17}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Liu, Da-Jiang}, | |
| year = {2007}, | |
| pages = {14698--14706} | |
| } | |
| @article{stampfl_first-principles_1999, | |
| title = {First-{Principles} {Theory} of {Surface} {Thermodynamics} and {Kinetics}}, | |
| volume = {83}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.83.2993}, | |
| doi = {10.1103/PhysRevLett.83.2993}, | |
| abstract = {Understanding the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain phenomena depend critically on temperature and gas pressure. To link these processes we combine state-of-the-art microscopic, and macroscopic phenomenological, theories. We apply our theory to the O/Ru(0001) system and calculate thermal desorption spectra, heat of adsorption, and the surface phase diagram. The agreement with experiment provides validity for our approach which thus identifies the way for a predictive simulation of surface thermodynamics and kinetics.}, | |
| number = {15}, | |
| urldate = {2016-02-23}, | |
| journal = {Physical Review Letters}, | |
| author = {Stampfl, C. and Kreuzer, H. J. and Payne, S. H. and Pfnür, H. and Scheffler, M.}, | |
| month = oct, | |
| year = {1999}, | |
| pages = {2993--2996} | |
| } | |
| @article{grabow_mechanism_2011, | |
| title = {Mechanism of {Methanol} {Synthesis} on {Cu} through {CO}2 and {CO} {Hydrogenation}}, | |
| volume = {1}, | |
| url = {http://dx.doi.org/10.1021/cs200055d}, | |
| doi = {10.1021/cs200055d}, | |
| abstract = {We present a comprehensive mean-field microkinetic model for the methanol synthesis and water-gas-shift (WGS) reactions that includes novel reaction intermediates, such as formic acid (HCOOH) and hydroxymethoxy (CH3O2) and allows for the formation of formic acid (HCOOH), formaldehyde (CH2O), and methyl formate (HCOOCH3) as byproducts. All input model parameters were initially derived from periodic, self-consistent, GGA-PW91 density functional theory calculations on the Cu(111) surface and subsequently fitted to published experimental methanol synthesis rate data, which were collected under realistic conditions on a commercial Cu/ZnO/Al2O3 catalyst. We find that the WGS reaction follows the carboxyl (COOH)-mediated path and that both CO and CO2 hydrogenation pathways are active for methanol synthesis. Under typical industrial methanol synthesis conditions, CO2 hydrogenation is responsible for ?2/3 of the methanol produced. The intermediates of the CO2 pathway for methanol synthesis include HCOO*, HCOOH*, CH3O2*, CH2O*, and CH3O*. The formation of formate (HCOO*) from CO2* and H* on Cu(111) does not involve an intermediate carbonate (CO3*) species, and hydrogenation of HCOO* leads to HCOOH* instead of dioxymethylene (H2CO2*). The effect of CO is not only promotional; CO* is also hydrogenated in significant amounts to HCO*, CH2O*, CH3O*, and CH3OH*. We considered two possibilities for CO promotion: (a) removal of OH* via COOH* to form CO2 and hydrogen (WGS), and (b) CO-assisted hydrogenation of various surface intermediates, with HCO* being the H-donor. Only the former mechanism contributes to methanol formation, but its effect is small compared with that of direct CO hydrogenation to methanol. Overall, methanol synthesis rates are limited by methoxy (CH3O*) formation at low CO2/(CO + CO2) ratios and by CH3O* hydrogenation in CO2-rich feeds. CH3O* hydrogenation is the common slow step for both the CO and the CO2 methanol synthesis routes; the relative contribution of each route is determined by their respective slow steps HCO* + H* ? CH2O* + * and HCOOH* + H* ? CH3O2* + * as well as by feed composition and reaction conditions. An analysis of the fitted parameters for a commercial Cu/ZnO/Al2O3 catalyst suggests that a more open Cu surface, for example, Cu(110), Cu(100), and Cu(211) partially covered by oxygen, may provide a better model for the active site of methanol synthesis, but our studies cannot exclude a synergistic effect with the ZnO support.}, | |
| number = {4}, | |
| urldate = {2015-07-31}, | |
| journal = {ACS Catalysis}, | |
| author = {Grabow, L. C. and Mavrikakis, M.}, | |
| month = apr, | |
| year = {2011}, | |
| pages = {365--384} | |
| } | |
| @article{chu_interaction_2009, | |
| title = {Interaction of adsorbates with electric field fluctuations near surfaces: {Influence} of the {STM} tip and plasmonic effects}, | |
| volume = {79}, | |
| shorttitle = {Interaction of adsorbates with electric field fluctuations near surfaces}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.79.115435}, | |
| doi = {10.1103/PhysRevB.79.115435}, | |
| abstract = {We discuss the interaction of adsorbates with fluctuating electric fields produced by zero-point charge fluctuations of electrons in the substrate. Zero-point motions associated with surface or interface plasmons are a source of such electric field fluctuations. When an adsorbate is on an oxidized surface, direct hybridization of the adsorbate electrons with those in the substrate can be ignored, and the long-ranged Coulomb field provides coupling of the adsorbate’s electrons to those in the substrate through the electric field fluctuations. Earlier we developed a formalism that allows one to calculate adsorbate energy-level shifts along with the nonradiative lifetime of excited states with origin in these interactions. The present paper explores the influence of a nearby STM tip on the spectrum of electric field fluctuations. We also describe studies of the energy-level shifts of a Mg porphine molecule on the oxidized NiAl (110) surface, along with the nonradiative lifetime of its LUMO+1 state. The dependence of these effects on the distance between the tip and the oxide layer is studied. We find good agreement with data on the nonradiative lifetime of the LUMO+1 state of this molecule, along with its tip-induced shift in energy.}, | |
| number = {11}, | |
| urldate = {2015-02-03}, | |
| journal = {Physical Review B}, | |
| author = {Chu, Ping and Mills, D. L.}, | |
| month = mar, | |
| year = {2009}, | |
| pages = {115435}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Q6UK5KV6/PhysRevB.79.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GFBBCATF/Chu and Mills - 2009 - Interaction of adsorbates with electric field fluc.pdf:application/pdf} | |
| } | |
| @article{liu_lattice-gas_2004, | |
| title = {Lattice-gas modeling of the formation and ordering of oxygen adlayers on {Pd}(100)}, | |
| volume = {563}, | |
| issn = {00396028}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=4&SID=X2ApcGA9p9mje1B7D7b&page=2&doc=13&colname=WOS}, | |
| doi = {10.1016/j.susc.2004.06.165}, | |
| number = {1-3}, | |
| urldate = {2009-11-27}, | |
| journal = {Surface Science}, | |
| author = {Liu, D}, | |
| month = aug, | |
| year = {2004}, | |
| pages = {13--26} | |
| } | |
| @article{loffreda_dependence_1999, | |
| title = {Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions: a density-functional theory approach of {CO} on {Pd} (111)}, | |
| volume = {425}, | |
| issn = {0039-6028}, | |
| shorttitle = {Dependence of stretching frequency on surface coverage and adsorbate–adsorbate interactions}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602899001867}, | |
| doi = {10.1016/S0039-6028(99)00186-7}, | |
| abstract = {Total energy and stretching frequency calculations ν(C–O) are reported for the chemisorption of CO on a Pd (111) surface as a function of coverage with a periodic density-functional theory approach including generalized gradient approximation. At low [0.33 monolayer (ML)] and high (0.75 ML) coverages, the most stable structures always present CO in threefold fcc and hcp hollow sites, mixed with top sites for the high coverage structure, in agreement with the interpretation of the RAIRS or HREELS spectra. The calculated anharmonic frequencies for these sites (1828–1830 cm−1 at 0.33 ML) and (1893 and 2085 cm−1 at 0.75 ML) are coherent with the observed IR peaks. At medium coverage, 0.5 ML, the most stable model is the one with both fcc and hcp hollow sites. The observed blue shift of the frequency band between 0.33 ML and 0.5 ML is usually interpreted as a change of the chemisorption site from a hollow to a bridge adsorption. Although a direct comparison of the IR peak with the calculated anharmonic values at 0.5 ML for the structures with two hollow sites (1906 cm−1) or with two bridge sites (1937 cm−1) is this time more delicate, the calculations show that the observed frequency shift is fully compatible with the hollow site model and can be attributed to increased coverage and adsorbate–adsorbate interactions. The results show that two main phenomena occur when the coverage increases. First the shift caused by static interactions between adsorbates is ruled by the coverage-dependent backdonation from the surface metallic atoms towards the antibonding 2π molecular orbitals of the chemisorbed CO molecules. The second shift is due to dynamic interactions between adsorbates. The stability of a vibrational configuration taken from a particular mode is ruled by the electrostatic energy cost due to the competitive charge transfer between the adsorbates and the metallic surface.}, | |
| number = {1}, | |
| urldate = {2015-02-01}, | |
| journal = {Surface Science}, | |
| author = {Loffreda, D and Simon, D and Sautet, P}, | |
| month = apr, | |
| year = {1999}, | |
| keywords = {Carbon monoxide, Density functional calculations, Low index single crystal surfaces, Palladium, Single crystal surfaces}, | |
| pages = {68--80}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6CPW2KQG/Loffreda et al. - 1999 - Dependence of stretching frequency on surface cove.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2JGGSBVC/S0039602899001867.html:text/html} | |
| } | |
| @article{gao_reply_2010, | |
| title = {Reply to “{Comment} on ‘{CO} {Oxidation} on {Pt}-{Group} {Metals} from {Ultrahigh} {Vacuum} to {Near} {Atmospheric} {Pressures}. 2. {Palladium} and {Platinum}’”}, | |
| volume = {114}, | |
| url = {http://dx.doi.org/10.1021/jp100134e}, | |
| doi = {10.1021/jp100134e}, | |
| number = {14}, | |
| urldate = {2010-04-13}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Gao, Feng and Wang, Yilin and Goodman, D. Wayne}, | |
| month = apr, | |
| year = {2010}, | |
| pages = {6874} | |
| } | |
| @article{lee_solving_2005, | |
| title = {Solving the master equation for extremely long time scale calculations}, | |
| volume = {168}, | |
| issn = {0010-4655}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0010465505002274}, | |
| doi = {10.1016/j.cpc.2004.11.006}, | |
| abstract = {The dynamics of magnetic reversal process plays an important role in the design of the magnetic recording devices in the long time scale limit. In addition to long time scale, microscopic effects such as the entropic effect become important in magnetic nano-scale systems. Many advanced simulation methods have been developed, but few have the ability to simulate the long time scale limit and to accurately model the microscopic effects of nano-scale systems at the same time. We develop a new Monte Carlo method for calculating the dynamics of magnetic reversal at arbitrary long time. For example, actual calculations were performed up to 1050 Monte Carlo steps. This method is based on microscopic interactions of many constituents and the master equation for magnetic probability distribution function is solved symbolically.}, | |
| number = {3}, | |
| urldate = {2013-10-21}, | |
| journal = {Computer Physics Communications}, | |
| author = {Lee, Hwee Kuan and Okabe, Yutaka and Cheng, X. and Jalil, M.B.A.}, | |
| month = jun, | |
| year = {2005}, | |
| keywords = {Dynamics, Magnetic reversal, Master equation, Monte Carlo}, | |
| pages = {159--164} | |
| } | |
| @book{ertl_preparation_1999, | |
| title = {Preparation of solid catalysts}, | |
| isbn = {978-3-527-29826-6}, | |
| publisher = {Wiley-VCH}, | |
| author = {Ertl, Gerhard and Knözinger, H. and Weitkamp, Jens}, | |
| year = {1999} | |
| } | |
| @book{thijssen_computational_1999, | |
| title = {Computational {Physics}}, | |
| isbn = {0-521-57588-5}, | |
| publisher = {Cambridge University Press}, | |
| author = {Thijssen, J. M.}, | |
| month = jun, | |
| year = {1999} | |
| } | |
| @article{nymand_ewald_2000, | |
| title = {Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities}, | |
| volume = {112}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/112/14/10.1063/1.481216}, | |
| doi = {10.1063/1.481216}, | |
| abstract = {The Ewald summation technique and the reaction field method have been generalized to potentials with atomic charges, dipole moments, and anisotropicpolarizabilities. These are two common methods to treat long-range interactions in molecular simulations. Expressions for the potential energy, the electrostatic potential, the electrostatic field, the electrostatic field gradient, the force, and the virial are given, allowing for the calculation of long-range contributions to these properties within the Ewald summation or reaction field methods. We have compared numerical results using the Ewald summation under vacuum conditions with those from direct summations for a number of simple systems and found a complete agreement within the numerical precision with the exception of trivial shifts of the potential. The expressions given will facilitate the use of polarizable models in molecular simulations and hence improving our understanding of condensed matter.}, | |
| number = {14}, | |
| urldate = {2015-02-13}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Nymand, Thomas M. and Linse, Per}, | |
| month = apr, | |
| year = {2000}, | |
| keywords = {Anisotropy, Atom reactions, Electric dipole moments, Electrostatics, Polarizability}, | |
| pages = {6152--6160}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/42CA43PN/Nymand and Linse - 2000 - Ewald summation and reaction field methods for pot.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ESRGB7R3/1.html:text/html} | |
| } | |
| @article{haase_reconstruction_1988, | |
| title = {Reconstruction and relaxation of the oxygen-covered {Cu}(111) surface: {A} sexafs study}, | |
| volume = {203}, | |
| issn = {0039-6028}, | |
| shorttitle = {Reconstruction and relaxation of the oxygen-covered {Cu}(111) surface}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602888900842}, | |
| doi = {10.1016/0039-6028(88)90084-2}, | |
| abstract = {SEXAFS studies above the O K-edge indicate that oxygen atoms are adsorbed in three-fold hollow sites close to the reconstructed and relaxed Cu(111) surface with a nearest-neighbour O-Cu bond length of R = 1.83 ±0.02 Å. The Cu-Cu distance in the nearest-neighbour Cu shell on the surface is considerably larger than the Cu-Cu separation in bulk copper and close to the corresponding value for Cu2O. This reconstruction of the surface Cu layer on oxygen adsorption necessarily implies a marked surface relaxation.}, | |
| number = {3}, | |
| urldate = {2015-04-14}, | |
| journal = {Surface Science}, | |
| author = {Haase, J. and Kuhr, H. -J.}, | |
| month = sep, | |
| year = {1988}, | |
| pages = {L695--L699}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/F95BG9SN/Haase and Kuhr - 1988 - Reconstruction and relaxation of the oxygen-covere.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IRT62877/0039602888900842.html:text/html} | |
| } | |
| @article{fernandes_reduction_????, | |
| title = {Reduction behavior of oxidized {Pd}(100) and {Pd}75Ag25(100) surfaces using {CO}}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602813003154}, | |
| doi = {10.1016/j.susc.2013.10.018}, | |
| abstract = {Abstract | |
| The reduction of the 5 × 5 R 27 ° surface oxide on Pd(100) and Pd75Ag25(100) surfaces by CO has been investigated by high-resolution X-ray photoelectron spectroscopy in combination with kinetic analysis using the Avrami–Erofeev theory. For both surfaces we observed faster reduction with increasing temperature. Kinetic analysis indicates that the reduction process is phase boundary controlled for Pd(100) in the temperature range investigated, from 30 °C to 120 °C. On Pd75Ag25(100) the surface oxide reduction is significantly slower compared to Pd(100). Also in this case, a phase boundary controlled reduction of the surface oxide is observed at temperatures of 120 °C and above, while at T ≤ 70 °C the reduction is found to be diffusion limited. Density functional theory calculations show that the presence of silver in the outermost surface layer significantly increases the CO diffusion barriers on the reduced areas, supporting a diffusion limited reduction process for Pd75Ag25(100) at lower temperatures.}, | |
| urldate = {2013-11-12}, | |
| journal = {Surface Science}, | |
| author = {Fernandes, V.R. and Gustafson, J. and Svenum, I.-H. and Farstad, M.H. and Walle, L.E. and Blomberg, S. and Lundgren, E. and Borg, A.}, | |
| keywords = {Avrami kinetics, Density functional theory, Pd75Ag25(100), Pd(100), Photoelectron spectroscopy, Surface oxide reduction} | |
| } | |
| @phdthesis{zhang_first-principles_2008, | |
| title = {First-principles statistical mechanics approach to step decoration at solid surfaces}, | |
| url = {http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000003879}, | |
| school = {FU Berlin}, | |
| author = {Zhang, Yongsheng}, | |
| year = {2008} | |
| } | |
| @article{tang_surface_2014, | |
| title = {Surface {Segregation} and {Chemical} {Ordering} {Patterns} of {Ag}–{Pd} {Nanoalloys}: {Energetic} {Factors}, {Nanoscale} {Effects}, and {Catalytic} {Implication}}, | |
| volume = {118}, | |
| issn = {1932-7447}, | |
| shorttitle = {Surface {Segregation} and {Chemical} {Ordering} {Patterns} of {Ag}–{Pd} {Nanoalloys}}, | |
| url = {http://dx.doi.org/10.1021/jp507710k}, | |
| doi = {10.1021/jp507710k}, | |
| abstract = {We performed Monte Carlo simulations to determine the roles of energetic factors and nanoscale effects in the surface segregation and chemical ordering patterns of Ag?Pd nanoalloy particles. Ag atoms significantly segregate onto the surface and preferentially occupy the low-coordinated sites, which significantly reduces the surface and strain energies of the nanoalloys. The segregation isotherms reveal that surface Ag composition is enhanced with increasing particle size or Ag concentration to circumvent the finite matter effects. Chemical ordering favored by attractive heterobonds can coexist and compete with surface segregation. Accordingly, small and Pd-rich nanoalloys display a continuous transition from Pd-core/mixing-shell to mixing-core/Ag-shell, where an ordered core is absent as a result of surface segregation and limited Ag supply. By contrast, large nanoalloys with equimolar or Ag-rich concentration exhibit the strong core ordering characteristics of bulk alloys. Particularly, surface patterns with partially alloyed facets and Ag-blocked vertices and edges are formed. This study also discussed the effects of isolating and blocking surface Pd active sites by Ag on the hydrogen evolution reaction and selective hydrogenation of acetylene.}, | |
| number = {48}, | |
| urldate = {2015-03-04}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Tang, Jianfeng and Deng, Lei and Deng, Huiqiu and Xiao, Shifang and Zhang, Xingming and Hu, Wangyu}, | |
| month = dec, | |
| year = {2014}, | |
| pages = {27850--27860}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7MCS65XE/Tang et al. - 2014 - Surface Segregation and Chemical Ordering Patterns.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UBHHAHGW/jp507710k.html:text/html} | |
| } | |
| @article{ceriotti_diffusion_2007, | |
| title = {Diffusion and desorption of {SiH}\_\{3\} on hydrogenated {H}:{Si}(100)-(2×1) from first principles}, | |
| volume = {76}, | |
| shorttitle = {Diffusion and desorption of {SiH}\_\{3\} on hydrogenated {H}}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.76.245309}, | |
| doi = {10.1103/PhysRevB.76.245309}, | |
| abstract = {We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2×1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor deposition. Preliminary searches for migration mechanisms have been performed using metadynamics simulations. Local minima and transition states have been further refined by using the nudged-elastic-band method. Barriers for diffusion from plausible adsorption sites as low as 0.2 eV have been found, but trap states have also been spotted, leading to a more stable configuration, with escape barriers of 0.7 eV. Diffusion among weakly bound physisorbed states is also possible with very low activation barriers ({\textless}50 meV). However, desorption mechanisms (either as SiH3 or as SiH4) from physisorbed or more strongly bound adsorption configurations turn out to have activation energies similar to diffusion barriers. Kinetic Monte Carlo simulations based on ab initio activation energies show that the silyl radical diffuses at most by a few lattice spacing before desorbing at temperatures in the range 300–1000 K.}, | |
| number = {24}, | |
| urldate = {2013-04-18}, | |
| journal = {Physical Review B}, | |
| author = {Ceriotti, Michele and Bernasconi, Marco}, | |
| month = dec, | |
| year = {2007}, | |
| pages = {245309} | |
| } | |
| @article{zhang_quantum_2011, | |
| title = {Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface}, | |
| volume = {605}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602811000070}, | |
| doi = {10.1016/j.susc.2011.01.004}, | |
| abstract = {We report ab initio path integral molecular dynamics simulations of hydrogen and deuterium adsorbed on and absorbed in the Pd(100) surface at 100 K. Significant quantum nuclear effects are found by comparing with conventional ab initio molecular dynamics simulations with classical nuclei. For on-surface adsorption, hydrogen resides higher above the surface when quantum nuclear effects are included, an effect which brings the computed height into better agreement with experimental measurements. For sub-surface absorption, the classical and quantum simulations differ in an even more significant manner: the classically stable subsurface tetrahedral position is unstable when quantum nuclear effects are accounted for. This study provides insight that aids in the interpretation of experimental results and, more generally, underscores that despite the computational cost ab initio path integral molecular dynamics simulations of surface and subsurface adsorption are now feasible.}, | |
| number = {7–8}, | |
| urldate = {2014-05-31}, | |
| journal = {Surface Science}, | |
| author = {Zhang, Changjun and Michaelides, Angelos}, | |
| month = apr, | |
| year = {2011}, | |
| keywords = {Density functional calculation, Hydrogen, Palladium, Path-integral, Quantum effect}, | |
| pages = {689--694} | |
| } | |
| @article{hendriksen_role_2010, | |
| title = {The role of steps in surface catalysis and reaction oscillations}, | |
| volume = {2}, | |
| issn = {1755-4330}, | |
| url = {http://dx.doi.org/10.1038/nchem.728}, | |
| doi = {10.1038/nchem.728}, | |
| number = {9}, | |
| urldate = {2011-03-03}, | |
| journal = {Nat Chem}, | |
| author = {Hendriksen, Bas L. M. and Ackermann, Marcelo D. and van Rijn, Richard and Stoltz, Dunja and Popa, Ioana and Balmes, Olivier and Resta, Andrea and Wermeille, Didier and Felici, Roberto and Ferrer, Salvador and FrenkenJoost W. M.}, | |
| year = {2010}, | |
| keywords = {oscillations, palladium, steps}, | |
| pages = {730--734}, | |
| file = {Nature Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HESU3GI7/Hendriksen et al. - 2010 - The role of steps in surface catalysis and reactio.pdf:application/pdf;Nature Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CW42ZXM9/nchem.728.html:text/html} | |
| } | |
| @article{zhu_roughening_2013, | |
| title = {Roughening of {Pt} nanoparticles induced by surface-oxide formation}, | |
| volume = {15}, | |
| issn = {1463-9084}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2013/cp/c2cp44252c}, | |
| doi = {10.1039/C2CP44252C}, | |
| abstract = {Using density functional theory (DFT) and thermodynamic considerations we studied the equilibrium shape of Pt nanoparticles (NPs) under electrochemical conditions. We found that at very high oxygen coverage, obtained at high electrode potentials, the experimentally-observed tetrahexahedral (THH) NPs consist of high-index (520) faces. Since high-index surfaces often show higher (electro-)chemical activity in comparison to their close-packed counterparts, the THH NPs can be promising candidates for various (electro-)catalytic applications.}, | |
| language = {en}, | |
| number = {7}, | |
| urldate = {2015-03-03}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Zhu, Tianwei and Hensen, Emiel J. M. and Santen, Rutger A. van and Tian, Na and Sun, Shi-Gang and Kaghazchi, Payam and Jacob, Timo}, | |
| month = jan, | |
| year = {2013}, | |
| pages = {2268--2272}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CVJZWR3E/Zhu et al. - 2013 - Roughening of Pt nanoparticles induced by surface-.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TN4SEHQ5/c2cp44252c.html:text/html} | |
| } | |
| @article{walle_surface_2012-1, | |
| title = {Surface composition of clean and oxidized {Pd}75Ag25(100) from photoelectron spectroscopy and density functional theory calculations}, | |
| volume = {606}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602812002270}, | |
| doi = {10.1016/j.susc.2012.07.006}, | |
| abstract = {High resolution photoelectron spectroscopy and density functional theory calculations have been used to study the composition of clean and oxidized Pd75Ag25(100). The results for the clean surface confirm earlier reports of surface segregation by Wouda et al. (1998), where the top most layers are rich in Ag. The Pd 3d core level component from the surface region is observed at higher binding energies than the contribution from the bulk which is found to be a signature of Pd embedded in Ag. Low energy electron diffraction and scanning tunneling microscopy measurements reveal that oxidation of the Pd75Ag25(100) surface results in a 5 × 5 R 27 ° -O structure similar to the one reported for Pd(100). The calculations suggest that the stable structure is a PdO(101) monolayer supported on a (100) surface rich in Ag at the interface to the stoichiometric alloy. The calculated core level shifts for the oxidized surface are in good agreement with the experimental observations.}, | |
| number = {23–24}, | |
| urldate = {2013-11-06}, | |
| journal = {Surface Science}, | |
| author = {Walle, L.E. and Grönbeck, H. and Fernandes, V.R. and Blomberg, S. and Farstad, M.H. and Schulte, K. and Gustafson, J. and Andersen, J.N. and Lundgren, E. and Borg, A.}, | |
| month = dec, | |
| year = {2012}, | |
| keywords = {Core level shifts, Density functional theory, Pd75Ag25(100), PdAg alloy, Photoelectron spectroscopy, Surface oxide}, | |
| pages = {1777--1782} | |
| } | |
| @incollection{schetter_motet_2012, | |
| title = {The {Motet} {Poems} {Philipps}}, | |
| volume = {294}, | |
| booktitle = {Philippus {Cancellarius}: {Die} {Motettengedichte}}, | |
| author = {Schetter, Barbara}, | |
| year = {2012}, | |
| note = {WOS:000359074900004}, | |
| pages = {39--174} | |
| } | |
| @article{lundgren_surface_2006, | |
| title = {Surface oxides on close-packed surfaces of late transition metals}, | |
| volume = {18}, | |
| issn = {0953-8984}, | |
| url = {http://www.iop.org/EJ/abstract/-search=65751872.1/0953-8984/18/30/R01}, | |
| abstract = {In recent years, the formation of thin, well-ordered but complex | |
| surface oxides on late transition metals has been discovered. The | |
| driving force for this line of research has been the strong incentive | |
| to increase the partial pressure of oxygen from ultra-high vacuum to | |
| conditions more relevant for heterogeneous catalysis. Here we review | |
| the present status of the research field. Compared to oxygen adatom | |
| superstructures, the structure of the surface oxides has proven to be | |
| extremely complex, and the investigations have therefore relied on a | |
| combination of several experimental and theoretical techniques. The | |
| approach to solving the structures formed on close-packed surfaces of | |
| Pd and Rh is presented in some detail. Focusing on the structures | |
| found, we show that the surface oxides share some general properties | |
| with the corresponding bulk oxides. Nevertheless, of all surface oxide | |
| structures known today, only the two-dimensional surface oxides on | |
| Pd(100) and Pt(110) have the same lattice as the bulk oxides (PdO and | |
| PtO, respectively). In addition to two-dimensional oxides, including | |
| the O-Rh-O trilayers found on Rh, one-dimensional oxides were observed | |
| at ridges or steps of open surfaces such as (110) or vicinal surfaces. | |
| Finally, we briefly report on a few studies of the reactivity of | |
| surface oxides with well-known structure.}, | |
| number = {30}, | |
| urldate = {2009-09-10}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Lundgren, Edvin and Mikkelsen, Anders and Andersen, Jesper N. and Kresse, Georg and Schmid, Michael and Varga, Peter}, | |
| year = {2006}, | |
| pages = {R481--R499} | |
| } | |
| @article{mastny_stochastic_2006, | |
| title = {Stochastic simulation of catalytic surface reactions in the fast diffusion limit}, | |
| volume = {125}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v125/i19/p194715/s1&Agg=doi}, | |
| doi = {10.1063/1.2390696}, | |
| urldate = {2011-11-25}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Mastny, Ethan A. and Haseltine, Eric L. and Rawlings, James B.}, | |
| year = {2006}, | |
| pages = {194715} | |
| } | |
| @article{hunter_quantifying_2004, | |
| title = {Quantifying {Intermolecular} {Interactions}: {Guidelines} for the {Molecular} {Recognition} {Toolbox}}, | |
| volume = {43}, | |
| copyright = {Copyright © 2004 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1521-3773}, | |
| shorttitle = {Quantifying {Intermolecular} {Interactions}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/anie.200301739/abstract}, | |
| doi = {10.1002/anie.200301739}, | |
| abstract = {Molecular recognition events in solution are affected by many different factors that have hampered the development of an understanding of intermolecular interactions at a quantitative level. Our tendency is to partition these effects into discrete phenomenological fields that are classified, named, and divorced: aromatic interactions, cation–π interactions, CHO hydrogen bonds, short strong hydrogen bonds, and hydrophobic interactions to name a few.1 To progress in the field, we need to develop an integrated quantitative appreciation of the relative magnitudes of all of the different effects that might influence the molecular recognition behavior of a given system. In an effort to navigate undergraduates through the vast and sometimes contradictory literature on the subject, I have developed an approach that treats theoretical ideas and experimental observations about intermolecular interactions in the gas phase, the solid state, and solution from a single simplistic viewpoint. The key features are outlined here, and although many of the ideas will be familiar, the aim is to provide a semiquantitative thermodynamic ranking of these effects in solution at room temperature.}, | |
| language = {en}, | |
| number = {40}, | |
| urldate = {2015-03-31}, | |
| journal = {Angewandte Chemie International Edition}, | |
| author = {Hunter, Christopher A.}, | |
| month = oct, | |
| year = {2004}, | |
| keywords = {formation enthalpy, hydrogen bonds, molecular recognition, solvent effects, statistical thermodynamics}, | |
| pages = {5310--5324}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RHM4SBGW/Hunter - 2004 - Quantifying Intermolecular Interactions Guideline.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2FJT8GG6/abstract.html:text/html} | |
| } | |
| @article{weis_other_2008, | |
| title = {The other side of confession. {The} early {French} politics of {Philipps} {II}. of {Spain} 1559-1571}, | |
| volume = {86}, | |
| number = {2}, | |
| journal = {Revue Belge De Philologie Et D Histoire}, | |
| author = {Weis, Monique}, | |
| year = {2008}, | |
| note = {WOS:000267549300024}, | |
| pages = {479--481} | |
| } | |
| @incollection{duncan_overview_1998, | |
| title = {An {Overview} of {Chemical} {Engineering}}, | |
| isbn = {978-0-521-63041-2}, | |
| url = {http://proquest.safaribooksonline.com/book/chemical-engineering/9781107485013/2dot-process-design/ch2_9_html}, | |
| abstract = {Students taking their first chemical engineering course plunge into the 'nuts and bolts' of mass and energy balances and often miss the broad view of what chemical engineers do. This 1998 text offers a well-paced introduction to chemical engineering. Students are first introduced to the fundamental steps in design and three methods of analysis: mathematical modeling, graphical methods, and dimensional analysis. The book then describes how to apply engineering skills, such as how to simplify calculations through assumptions and approximations; how to verify calculations, significant figures, spreadsheets, graphing (standard, semi-log and log-log); and how to use data maps. In addition, the book teaches engineering skills through the design and analysis of chemical processes and process units in order to assess product quality, economics, safety, and environmental impact. This text will help undergraduate students in chemical engineering develop engineering skills early in their studies. Lecturer's solution manual available from the publisher on request.}, | |
| language = {en}, | |
| urldate = {2015-08-14}, | |
| booktitle = {Chemical {Engineering} {Design} and {Analysis}}, | |
| publisher = {Cambridge University Press}, | |
| author = {Duncan, T. Michael and Reimer, Jeffrey A.}, | |
| month = sep, | |
| year = {1998} | |
| } | |
| @article{glassey_energy_2004, | |
| title = {Energy {Partitioning} {Studies} of {CO} and {NO} {Chemisorption} on the {Pd}(111) {Surface}}, | |
| volume = {108}, | |
| issn = {1520-6106}, | |
| url = {http://dx.doi.org/10.1021/jp031217t}, | |
| doi = {10.1021/jp031217t}, | |
| abstract = {A bond-by-bond partitioning of the electron energy within the p(2 ? 2)-CO/Pd(111) and p(2 ? 2)-NO/Pd(111) chemisorption systems has been used to demonstrate a preference for CO and NO chemisorption in hollow sites. The changes in bonding within the adsorbate and within the surface that accompany formation of the chemisorption bond are quantified using Hamilton population analysis:? a partitioning of the electron energy among the atoms and bonds. In this way, the preference for CO and NO chemisorption in hollow sites is seen to result from the inability of the increased reduction in bonding within both the adsorbate and surface to counter the increase in surface?adsorbate bonding with increasing adsorbate coordination. By comparison with CO chemisorption, the chemisorption of NO is characterized by stronger surface?adsorbate bonding on all sites; principally the result of increased mixing between the NO(2π) orbitals and the surface d band. Increased mixing between the NO(2π) orbitals and the surface d band, in turn, results in increased back-donation to the NO(2π) orbitals on all sites and, correspondingly, a greater degree of bond weakening within NO on all sites. The increase in 2π-d mixing on chemisorbing NO does not, however, result in increased Pd?Pd bond weakening. Instead, increased 2π-d mixing on chemisorbing NO serves to depopulate a greater number of those surface states contributing to d?d antibonding interactions within Pd?Pd bonds about chemisorbed NO. In this way, the analysis of CO and NO chemisorption presented provides new insight into the mechanism by which chemisorbed CO and NO perturb the electronic structure of the surface and, potentially, influence the chemisorption of neighboring adsorbates at higher coverages. Detailed analysis of the adsorbate orbital contributions to Pd?CO and Pd?NO bonding also reveals that both the adsorbate σ and π orbitals mix primarily with the surface s and p bands. Within the context of the molecular orbital picture of CO and NO chemisorption presented, interaction of the adsorbate orbitals with the d band acts only to perturb the more substantial interaction between the adsorbate orbitals and the surface s and p bands. In this way, the molecular orbital picture of CO and NO chemisorption presented serves to validate the d-band model of chemisorption devised previously by Hammer et al.}, | |
| number = {19}, | |
| urldate = {2015-03-23}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Glassey, Wingfield V.}, | |
| month = may, | |
| year = {2004}, | |
| pages = {5967--5979} | |
| } | |
| @article{dai_coarse-grained_2008, | |
| title = {Coarse-grained lattice kinetic {Monte} {Carlo} simulation of systems of strongly interacting particles}, | |
| volume = {128}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/128/19/10.1063/1.2913241}, | |
| doi = {10.1063/1.2913241}, | |
| abstract = {A general approach is presented for spatially coarse-graining lattice kinetic Monte Carlo (LKMC) simulations of systems containing strongly interacting particles. While previous work has relied on approximations that are valid in the limit of weak interactions, here we show that it is possible to compute coarse-grained transition rates for strongly interactingsystems without a large computational burden. A two-dimensional square lattice is employed on which a collection of (supersaturated) strongly interacting particles is allowed to reversibly evolve into clusters. A detailed analysis is presented of the various approximations applied in LKMC coarse graining, and a number of numerical closure rules are contrasted and compared. In each case, the overall cluster size distribution and individual cluster structures are used to assess the accuracy of the coarse-graining approach. The resulting closure approach is shown to provide an excellent coarse-grained representation of the systems considered in this study.}, | |
| number = {19}, | |
| urldate = {2014-11-08}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Dai, Jianguo and Seider, Warren D. and Sinno, Talid}, | |
| month = may, | |
| year = {2008}, | |
| keywords = {Aggregation, Attenuated total reflection, Cell communication, Cluster dynamics, Strong interactions}, | |
| pages = {194705}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Z6QQ9IBM/Dai et al. - 2008 - Coarse-grained lattice kinetic Monte Carlo simulat.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/C6V5F2K6/1.html:text/html} | |
| } | |
| @article{chen_highly_2007, | |
| title = {Highly active surfaces for {CO} oxidation on {Rh}, {Pd}, and {Pt}}, | |
| volume = {601}, | |
| issn = {00396028}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=Refine&qid=2&SID=Z29c52PGFeOJOppIO74&page=1&doc=8&colname=WOS}, | |
| doi = {10.1016/j.susc.2007.08.019}, | |
| number = {23}, | |
| urldate = {2010-03-15}, | |
| journal = {Surface Science}, | |
| author = {Chen, M and Cai, Y and Yan, Z and Gath, K and Axnanda, S and Goodman, D}, | |
| month = dec, | |
| year = {2007}, | |
| pages = {5326--5331} | |
| } | |
| @article{gabasch_comparison_2007, | |
| title = {Comparison of the reactivity of different {Pd}?{O} species in {CO} oxidation}, | |
| volume = {9}, | |
| issn = {1463-9076, 1463-9084}, | |
| shorttitle = {Comparison of the reactivity of different {Pd}?}, | |
| url = {http://pubs.rsc.org/en/Content/ArticleLanding/2007/CP/b610719b}, | |
| doi = {10.1039/b610719b}, | |
| number = {4}, | |
| urldate = {2012-07-31}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Gabasch, Harald and Knop-Gericke, Axel and Schl?gl, Robert and Borasio, Marta and Weilach, Christian and Rupprechter, G?nther and Penner, Simon and Jenewein, Bernd and Hayek, Konrad and Kl?tzer, Bernhard}, | |
| year = {2007}, | |
| pages = {533} | |
| } | |
| @article{ortega_adsorption_1982, | |
| title = {The adsorption of {CO} on {Pd}(100) studied by {IR} reflection absorption spectroscopy}, | |
| volume = {119}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602882901893}, | |
| doi = {16/0039-6028(82)90189-3}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}High resolution vibrational spectra of the C-O stretching region have been measured for the system CO/Pd(100) at temperatures between 80 and 340 K. LEED and flash desorption studies enabled the absolute coverage for each spectrum to be determined. The C-0 stretching frequency was found to shift linearly with coverage for the three adsorption temperatures 80, 200 and 300 K. At saturation coverage ([theta] {\textasciitilde} 0.8) the total shift is of the order of 100 cm-1. Experiments with 12CO /13CO mixtures showed that the contribution of vibrational coupling is {\textasciitilde} 35 cm-1 the rest being due to a static, partly chemical, lateral interaction. The apparent commensurate-incommensurate transition at [theta] = 0.5 has no significant influence on shift, width or intensity of the absorption band.{\textless}/p{\textgreater}}, | |
| number = {1}, | |
| urldate = {2011-08-15}, | |
| journal = {Surface Science}, | |
| author = {Ortega, A. and Huffman, F.M. and Bradshaw, A.M.}, | |
| month = jul, | |
| year = {1982}, | |
| pages = {79--94}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/5VEB8CNZ/Ortega et al. - 1982 - The adsorption of CO on Pd(100) studied by IR refl.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/APTB8TTH/Ortega et al. - 1982 - The adsorption of CO on Pd(100) studied by IR refl:} | |
| } | |
| @incollection{gros_adsorption_2009, | |
| title = {Adsorption on {Surfaces}}, | |
| copyright = {©2009 Springer-Verlag Berlin Heidelberg}, | |
| isbn = {978-3-540-68966-9 978-3-540-68969-0}, | |
| url = {http://link.springer.com/chapter/10.1007/978-3-540-68969-0_5}, | |
| abstract = {The study of adsorption is of central importance in the field of surface science. Adsorption processes are involved in almost all technological processes in which surfaces play a crucial role. Often they are an important step in the preparation of a device as, e.g., in the growth of a semiconductor device. But adsorption can also be of significant importance in industrially relevant processes. The most prominent example is heterogeneous catalysis since usually the reactants have to adsorb on the catalyst before they can react. But of course, also from a fundamental point of view the physical and chemical factors determining adsorption processes are most interesting. In this chapter I will first introduce the basic quantities necessary to describe adsorption. After classifying the different types of adsorption systems the necessary theoretical tools to treat these systems will be addressed. Furthermore, reactivity concepts will be discussed and their usefulness will be demonstrated in some case studies.}, | |
| language = {en}, | |
| urldate = {2015-03-08}, | |
| booktitle = {Theoretical {Surface} {Science}}, | |
| publisher = {Springer Berlin Heidelberg}, | |
| author = {Groß, Professor Dr Axel}, | |
| year = {2009}, | |
| keywords = {Condensed matter physics, Engineering, general, Solid State Physics, Spectroscopy and Microscopy, Surfaces and Interfaces, Thin Films}, | |
| pages = {101--163}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/R3N7UTTZ/978-3-540-68969-0_5.html:text/html} | |
| } | |
| @article{weinreich_korruptionsskandal:_2015, | |
| chapter = {Sport}, | |
| title = {Korruptionsskandal: {Vor} lauter {Angst} reformiert sich die {Fifa}}, | |
| shorttitle = {Korruptionsskandal}, | |
| url = {http://www.spiegel.de/sport/fussball/fifa-reformiert-sich-aus-angst-vor-den-ermittlern-in-den-usa-a-1066009.html}, | |
| abstract = {Die Botschaft scheint angekommen zu sein: Mit weiteren Festnahmen und Anklagen drängen die US-Ermittler die Fifa zu einer umfassenden Reform. Doch mit dem Favoriten auf die Blatter-Nachfolge droht diese zu scheitern.}, | |
| urldate = {2015-12-04}, | |
| journal = {Spiegel Online}, | |
| author = {Weinreich, Jens}, | |
| month = dec, | |
| year = {2015}, | |
| keywords = {Fifa, Fifa-Skandal, Schweiz, Zürich} | |
| } | |
| @article{mannstadt_dynamical_1997, | |
| title = {Dynamical and geometrical aspects of {NO} chemisorption on transition metals: {Rh}, {Pd}, and {Pt}}, | |
| volume = {55}, | |
| shorttitle = {Dynamical and geometrical aspects of {NO} chemisorption on transition metals}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.55.13298}, | |
| doi = {10.1103/PhysRevB.55.13298}, | |
| abstract = {The technical relevance of Rh, Pd, and Pt as catalysts used to reduce NOx pollutants has stimulated great interest in a detailed understanding of the chemisorption process of these systems. While experiment indicates Rh to be a better catalyst than the other transition metals, theory still does not give a satisfying explanation for this behavior. We have examined the c(2×2) atop chemisorption of NO on Rh, Pd, and Pt substrates with our full-potential linearized augmented-plane-wave method for thin films. Simultaneous relaxation of the NO bond length and the distance between the metal and N, as well as surface relaxation of the metal, was performed. Various vibration frequencies were determined from the dynamical matrix of the system. The analysis of the dynamical matrix shows stronger bonding of NO to Pd and Pt compared to the Rh surface. We find the metal surface to be strongly affected by NO chemisorption, including a buckling that is about 50\% larger on Pd and Pt than on the Rh surface. While the calculated electronic properties, such as density of states, give very similar results for the three systems the geometric and dynamical properties may explain the observed higher efficiency of Rh as a catalyst.}, | |
| number = {19}, | |
| urldate = {2010-12-19}, | |
| journal = {Physical Review B}, | |
| author = {Mannstadt, W. and Freeman, A. J.}, | |
| month = may, | |
| year = {1997}, | |
| pages = {13298}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PD2WGS4X/Mannstadt and Freeman - 1997 - Dynamical and geometrical aspects of NO chemisorpt.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZJM8HUQZ/p13298_1.html:text/html} | |
| } | |
| @article{sales_oscillatory_1982, | |
| title = {Oscillatory oxidation of {CO} over {Pt}, {Pd} and {Ir} catalysts: {Theory}}, | |
| volume = {114}, | |
| issn = {0039-6028}, | |
| shorttitle = {Oscillatory oxidation of {CO} over {Pt}, {Pd} and {Ir} catalysts}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602882906926}, | |
| doi = {10.1016/0039-6028(82)90692-6}, | |
| abstract = {A simple physical model is presented to explain the oscillatory oxidation of CO over Pt, Pd and Ir catalysts. Oscillations are believed to occur between two branches of a Langmuir-Hinshelwood reaction mechanism. The slow oxidation and reduction of the metal surface layer induces transitions between these two branches. The kinetics of the oscillatory oxidation of CO are simulated using three coupled differential equations which describe the time evolution of: the fractional coverage of chemisorbed oxygen on the catalyst surface, θ1, the fractional coverage of chemisorbed carbon monoxide, θ2, and the fraction of surface sites blocked by oxide formation, θ3. A detailed comparison is presented between the model calculations and our experimental results for Pt. Almost all the oscillatory characteristics observed over Pt are quantitatively reproduced by the model.}, | |
| number = {2–3}, | |
| urldate = {2012-11-15}, | |
| journal = {Surface Science}, | |
| author = {Sales, B.C. and Turner, J.E. and Maple, M.B.}, | |
| month = feb, | |
| year = {1982}, | |
| pages = {381--394} | |
| } | |
| @incollection{fichthorn_substrate-mediated_2001, | |
| series = {{NATO} {Science} {Series} {II}: {Mathematics}, {Physics} and {Chemistry}}, | |
| title = {Substrate-{Mediated} {Interaction} on {Ag}(111) {Surfaces} from {First} {Principles}}, | |
| copyright = {©2001 Kluwer Academic Publishers}, | |
| isbn = {978-0-7923-7116-8 978-94-010-0816-7}, | |
| url = {http://link.springer.com/chapter/10.1007/978-94-010-0816-7_20}, | |
| abstract = {When two or more atoms bind to a solid surface, the substrate can mediate an interaction between them. In this paper, we use density-functional theory to quantify the substrate-mediated pair interaction between two adatoms on a compressively strained Ag(111) surface and on unstrained Ag(111). On the strained surface, the elastic interaction is significant over the short range and leads to a net attraction between two adatoms. However, at the longest distances probed, the interaction is primarily electronic and repulsive. The repulsion can be as strong at 50 meV, and it forms a ring-like structure around an atom. On unstrained Ag(111), the interaction is primarily electronic in origin and it is weak relative to the interaction found on the strained surface. We calculate the energy barrier for an isolated atom to diffuse in each of these systems. For the strained surface, the magnitude of the diffusion barrier is comparable to that of the adsorbate interaction. We discuss the implications of our findings for growth at surfaces.}, | |
| language = {en}, | |
| number = {29}, | |
| urldate = {2015-04-02}, | |
| booktitle = {Collective {Diffusion} on {Surfaces}: {Correlation} {Effects} and {Adatom} {Interactions}}, | |
| publisher = {Springer Netherlands}, | |
| author = {Fichthorn, Kristen A. and Scheffler, Matthias}, | |
| editor = {Tringides, M. C. and Chvoj, Z.}, | |
| year = {2001}, | |
| keywords = {Surfaces and Interfaces, Thin Films}, | |
| pages = {225--236}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2WWA729U/Fichthorn and Scheffler - 2001 - Substrate-Mediated Interaction on Ag(111) Surfaces.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/M3PQ8R2K/10.html:text/html} | |
| } | |
| @book{santen_computational_2009, | |
| edition = {1 edition}, | |
| title = {Computational {Methods} in {Catalysis} and {Materials} {Science}}, | |
| isbn = {978-3-527-32032-5}, | |
| abstract = {This practical guide describes the basic computational methodologies for catalysis and materials science at an introductory level, presenting the methods with relevant applications, such as spectroscopic properties, chemical reactivity and transport properties of catalytically interesting materials. Edited and authored by internationally recognized scientists, the text provides examples that may be considered and followed as state-of-the art.}, | |
| language = {English}, | |
| publisher = {Wiley-VCH}, | |
| author = {Santen, Rutger A. van and Sautet, Philippe}, | |
| month = mar, | |
| year = {2009} | |
| } | |
| @article{marsden_is_2013, | |
| title = {Is graphene on copper doped?}, | |
| volume = {7}, | |
| copyright = {Copyright © 2013 The Authors. Phys. Status Solidi RRL is published by WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim • This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.}, | |
| issn = {1862-6270}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/pssr.201307224/abstract}, | |
| doi = {10.1002/pssr.201307224}, | |
| abstract = {Angle-resolved photoemission spectroscopy (ARPES) and X-ray photoemission spectroscopy have been used to characterise epitaxially ordered graphene grown on copper foil by low-pressure chemical vapour deposition. A short vacuum anneal to 200 °C allows observation of ordered low energy electron diffraction patterns. High quality Dirac cones are measured in ARPES with the Dirac point at the Fermi level (undoped graphene). Annealing above 300 °C produces n-type doping in the graphene with up to 350 meV shift in Fermi level, and opens a band gap of around 100 meV. | |
| Dirac cone dispersion for graphene on Cu foil after vacuum anneals (left: 200 °C, undoped; right: 500 °C, n-doped). Centre: low energy electron diffraction from graphene on Cu foil after 200 °C anneal. Data from Antares (SOLEIL). (© 2013 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim)}, | |
| language = {en}, | |
| number = {9}, | |
| urldate = {2015-08-08}, | |
| journal = {physica status solidi (RRL) – Rapid Research Letters}, | |
| author = {Marsden, Alexander J. and Asensio, Maria-Carmen and Avila, José and Dudin, Pavel and Barinov, Alexei and Moras, Paolo and Sheverdyaeva, Polina M. and White, Thomas W. and Maskery, Ian and Costantini, Giovanni and Wilson, Neil R. and Bell, Gavin R.}, | |
| month = sep, | |
| year = {2013}, | |
| keywords = {Band gap, Cu, CVD, Dirac cone, doping, graphene, nano-ARPES, photoemission}, | |
| pages = {643--646}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DKRF49KI/Marsden et al. - 2013 - Is graphene on copper doped.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8ATT3T8H/abstract.html:text/html} | |
| } | |
| @article{philipsen_cohesive_1996, | |
| title = {Cohesive energy of 3 {\textbackslash}textit\{d\} transition metals: {Density} functional theory atomic and bulk calculations}, | |
| volume = {54}, | |
| shorttitle = {Cohesive energy of 3 {\textbackslash}textit\{d\} transition metals}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.54.5326}, | |
| doi = {10.1103/PhysRevB.54.5326}, | |
| abstract = {We report generalized gradient approximation (GGA) cohesive energies for 3d metals. The problem of obtaining atomic reference energies in density-functional theory is considered. The effect of going to nonspherical atomic charge distributions is much larger at the GGA than at the local-density approximation (LDA) level, but allowing fractional occupations of 3d and 4s shells has negligible effect. When nonsphericity effects are taken into account in the atomic reference energies, the average absolute error of 0.3 eV in the GGA cohesive energies is much smaller than the LDA error of 1.3 eV. The working of the GGA is analyzed in terms of the cohesive energy density and the charge inhomogeneity division of the exchange energy. The low-gradient limit in the GGA functionals is not important as regions with charge inhomogeneity s{\textless}0.2 have negligible contributions. © 1996 The American Physical Society.}, | |
| number = {8}, | |
| urldate = {2015-01-05}, | |
| journal = {Physical Review B}, | |
| author = {Philipsen, P. H. T. and Baerends, E. J.}, | |
| month = aug, | |
| year = {1996}, | |
| pages = {5326--5333}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DNHC7Z8A/PhysRevB.54.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3HR8RQ5Q/Philipsen and Baerends - 1996 - Cohesive energy of 3 textit d trans.pdf:application/pdf} | |
| } | |
| @article{norskov_towards_2009-2, | |
| title = {Towards the computational design of solid catalysts}, | |
| volume = {1}, | |
| url = {http://www.nature.com.eaccess.ub.tum.de/nchem/journal/v1/n1/abs/nchem.121.html}, | |
| number = {1}, | |
| urldate = {2014-04-25}, | |
| journal = {Nature chemistry}, | |
| author = {Nørskov, Jens Kehlet and Bligaard, Thomas and Rossmeisl, Jan and Christensen, Claus Hviid}, | |
| year = {2009}, | |
| pages = {37--46} | |
| } | |
| @article{setiawan_evidence_2014, | |
| title = {Evidence of the {Formation} of {Surface} {Palladium} {Carbide} during the {Catalytic} {Combustion} of {Lean} {Methane}/{Air} {Mixtures}}, | |
| copyright = {© 2013 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {2194-4296}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/ente.201300119/abstract}, | |
| doi = {10.1002/ente.201300119}, | |
| abstract = {The catalytic combustion of {\textless}1 \% methane in air over palladium-based catalysts is investigated. The influence of operating parameters and pretreatment conditions on the activity and stability of the catalysts is studied. X-ray photoelectron spectroscopy analysis of Pd/Al2O3 indicates the emergence of Pd carbide, even under lean conditions (0.6 \% methane) and at temperatures as low as 180 °C. Significant differences were observed in the light-off temperatures and extent of coke deposition, depending on whether the catalysts were conditioned under oxidizing or reducing conditions. The oxidized palladium catalysts were reduced by methane under reaction conditions and exhibited similar activity compared to catalysts which were activated under hydrogen. Time-on-stream experiments reveal that the stability of the Pd/Al2O3 catalyst reduced in hydrogen was only marginally improved compared to catalysts calcined in air.}, | |
| language = {en}, | |
| urldate = {2014-03-09}, | |
| journal = {Energy Technology}, | |
| author = {Setiawan, Adi and Kennedy, Eric M. and Dlugogorski, Bogdan Z. and Adesina, Adesoji A. and Tkachenko, Olga and Stockenhuber, Michael}, | |
| year = {2014}, | |
| keywords = {Catalysis, Combustion, methane conversion, Palladium, palladium carbide}, | |
| pages = {n/a--n/a} | |
| } | |
| @article{tang_surface_2014-1, | |
| title = {Surface {Segregation} and {Chemical} {Ordering} {Patterns} of {Ag}–{Pd} {Nanoalloys}: {Energetic} {Factors}, {Nanoscale} {Effects}, and {Catalytic} {Implication}}, | |
| volume = {118}, | |
| issn = {1932-7447}, | |
| shorttitle = {Surface {Segregation} and {Chemical} {Ordering} {Patterns} of {Ag}–{Pd} {Nanoalloys}}, | |
| url = {http://dx.doi.org/10.1021/jp507710k}, | |
| doi = {10.1021/jp507710k}, | |
| abstract = {We performed Monte Carlo simulations to determine the roles of energetic factors and nanoscale effects in the surface segregation and chemical ordering patterns of Ag?Pd nanoalloy particles. Ag atoms significantly segregate onto the surface and preferentially occupy the low-coordinated sites, which significantly reduces the surface and strain energies of the nanoalloys. The segregation isotherms reveal that surface Ag composition is enhanced with increasing particle size or Ag concentration to circumvent the finite matter effects. Chemical ordering favored by attractive heterobonds can coexist and compete with surface segregation. Accordingly, small and Pd-rich nanoalloys display a continuous transition from Pd-core/mixing-shell to mixing-core/Ag-shell, where an ordered core is absent as a result of surface segregation and limited Ag supply. By contrast, large nanoalloys with equimolar or Ag-rich concentration exhibit the strong core ordering characteristics of bulk alloys. Particularly, surface patterns with partially alloyed facets and Ag-blocked vertices and edges are formed. This study also discussed the effects of isolating and blocking surface Pd active sites by Ag on the hydrogen evolution reaction and selective hydrogenation of acetylene.}, | |
| number = {48}, | |
| urldate = {2015-03-04}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Tang, Jianfeng and Deng, Lei and Deng, Huiqiu and Xiao, Shifang and Zhang, Xingming and Hu, Wangyu}, | |
| month = dec, | |
| year = {2014}, | |
| pages = {27850--27860}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/F6NBXNJE/Tang et al. - 2014 - Surface Segregation and Chemical Ordering Patterns.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7AAVNG8R/jp507710k.html:text/html} | |
| } | |
| @article{pehlke_evidence_1993, | |
| title = {Evidence for site-sensitive screening of core holes at the {Si} and {Ge} (001) surface}, | |
| volume = {71}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.71.2338}, | |
| doi = {10.1103/PhysRevLett.71.2338}, | |
| abstract = {Typically surface core-level shifts (SCLS) of clean surfaces are explained in the initial-state model, thus ignoring the screening of the photon-induced hole. We will show that this approach is not valid for the (001) surfaces of Si and Ge. Using ab initio density-functional theory we calculate the SCLS from differences of total energies of slabs containing excited atoms at different positions at the surface and in the bulk. Comparison with initial-state results reveals an enhanced screening at the surface, which is even remarkably different for the two atoms forming the surface dimer.}, | |
| number = {14}, | |
| urldate = {2011-08-18}, | |
| journal = {Physical Review Letters}, | |
| author = {Pehlke, E. and Scheffler, M.}, | |
| month = oct, | |
| year = {1993}, | |
| pages = {2338}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/AZSPK8KE/Pehlke and Scheffler - 1993 - Evidence for site-sensitive screening of core hole.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TREPCT6Q/p2338_1.html:text/html} | |
| } | |
| @incollection{jonsson_nudged_385, | |
| title = {Nudged {Elastic} {Band} {Method} for {Finding} {Minimum} {Energy} {Paths} of {Transitions}}, | |
| abstract = {Contents 1 -- Introduction 389 2 -- Chain-of-states methods 391 3 -- The NEB method 394 4 -- Implementation of the NEB method 396 5 -- Application to an adatom hop on a surface 397 6 -- What happens if the springs are skipped? 399 7 -- An object function for NEB 400 8 -- Summary 402 A The two-dimensional test problems 403 A.1 Model I: LEPS potential . . . . . . . . . . . . . . . . . . . . . . . . . . . . 403 A.2 Model II: LEPS + Harmonic oscillator potential . . . . . . . . . . . . . . 403 NUDGED ELASTIC BAND METHOD 389 1. -- Introduction A common and important problem in theoretical chemistry and in condensed matter physics is the identification of a lowest energy path for a rearrangement of a group of atoms from one stable configuration to another. Such a path is often referred to as the `minimum energy path' (MEP). It is frequently used to define a `reaction coordinate' [1] for transitions, suc}, | |
| booktitle = {Classical and {Quantum} {Dynamics} in {Condensed} {Phase} {Simulations}}, | |
| publisher = {World Scientific}, | |
| author = {Jónsson, Hannes and Mills, Greg and Jacobsen, Karsten W.}, | |
| year = {385} | |
| } | |
| @article{gale_empirical_1996, | |
| title = {Empirical potential derivation for ionic materials}, | |
| volume = {73}, | |
| issn = {1364-2812}, | |
| url = {http://www.informaworld.com/10.1080/13642819608239107}, | |
| doi = {10.1080/13642819608239107}, | |
| number = {1}, | |
| urldate = {2011-01-21}, | |
| journal = {Philosophical Magazine Part B}, | |
| author = {Gale, J. D.}, | |
| year = {1996}, | |
| pages = {3} | |
| } | |
| @article{huang_direct_1999, | |
| title = {Direct observation of subsurface oxygen on the defects of {Pd}(100)}, | |
| volume = {439}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602899008201}, | |
| doi = {10.1016/S0039-6028(99)00820-1}, | |
| abstract = {Oxygen adsorption and desorption on a Pd(100) surface with a mesoscopic defect were studied by photoemission electron microscopy (PEEM). The defect surface, with an area of approximately 200×60 μm2, behaved differently from the perfect Pd(100) surface towards the adsorption of oxygen. When saturated, both surface oxygen and subsurface oxygen coexisted on the defect surface, whereas only surface oxygen was present on the Pd(100) surface. Upon heating, subsurface oxygen diffused back to the surface and desorbed with surface oxygen at the same time. The difference in oxygen adsorption ability between the defect surface and the perfect Pd(100) surface can be attributed to different structures of these two surfaces.}, | |
| number = {1–3}, | |
| urldate = {2013-02-06}, | |
| journal = {Surface Science}, | |
| author = {Huang, Weixin and Zhai, Runsheng and Bao, Xinhe}, | |
| month = sep, | |
| year = {1999}, | |
| keywords = {Electron emission measurements, Oxygen, Palladium, Surface defects, Work function measurements}, | |
| pages = {L803--L807} | |
| } | |
| @misc{gustafson_co_2012, | |
| address = {St. Christoph am Arlberg}, | |
| title = {{CO} oxidation over {Pt} group metals studied by in situ high pressure {XPS}}, | |
| url = {http://www.iap.tuwien.ac.at/www/3s12/program}, | |
| abstract = {The catalytic CO oxidation reaction over Pd, Pt and Rh single crystals and nanoparticles has | |
| been studied for decades. Although most surface science studies have been performed at | |
| conditions close to UHV, some notable exceptions exist, in which infrared (IR) spectroscopy, | |
| Surface X-Ray Diffraction (SXRD) and Scanning tunnelling microscopy (STM) have been | |
| used at pressures relevant for industrial catalysis. Among these, the SXRD and STM studies | |
| find that the catalytic surface oxidizes when the activity gets high [1-9], while the IR | |
| spectroscopy generally agrees with the previously general belief, that the catalytically active | |
| phase is metallic [10-12]. Consequently, there has been a strong debate concerning the active | |
| phase of these catalysts during CO oxidation. | |
| While IR spectroscopy probes the properties of the adsorbate (CO), SXRD is sensitive | |
| to the surface structure of the substrate. In contrast, X-ray Photoelectron Spectroscopy (XPS) | |
| probes both the adsorbate and the substrate, and in the case of High Pressure (HP-) XPS, also | |
| the gas phase. Hence, the chemical properties of the surface, the adsorbate as well as the | |
| composition of the gas phase can be studied simultaneously. In this contribution we show in | |
| situ HP-XPS results of CO oxidation over Pd(100) and Rh(100) obtained at beamline 9.3.2 at | |
| the Advanced Light Source in Berkeley. | |
| Fig. 1 shows continuous O 1s scans following the CO oxidation over Pd(100) and | |
| Rh(100) respectively. In these experiments, the chamber was filled with 0.33 mbar CO and | |
| 0.33 mbar O2 and the temperature ramped up and down in order to reveal the ignition and | |
| extinction of the catalytic reaction. The behaviour of both samples is similar and a wealth of | |
| information is obtained at once. At low temperatures, the main features are the peaks | |
| corresponding to adsorbed CO (which for Pd overlaps with the Pd 3p peak) and CO + O2 in | |
| gas phase. As the reaction ignites, all signs of CO have disappeared from the spectra, and | |
| instead we detect O on the surface and CO2 in the gas phase. | |
| These results agree well with previous reports, saying that adsorbed CO efficiently | |
| poisons the CO oxidation reaction, while the oxygen covered surface is catalytically active. In | |
| the active state, the residence time of the CO on the surface is so short that it cannot be | |
| detected by XPS, which explains why no CO can be observed in IR spectroscopy. The factthat CO is not seen in the gas phase over the active surface, shows that the catalyst is mass | |
| transfer limited. From Fig. 1, it is difficult to judge the exact nature of the surface oxygen, but | |
| in contrast to recent SXRD reports, more detailed measurements show that the Rh surface is | |
| metallic in the active state, while the Pd surface oxidizes in high enough pressures and | |
| temperatures. We will discuss the consequences of these results. | |
| [1] H. Over, et al., Science 287 (2000) 1474. | |
| [2] H. Over, and M. Mühler, Prog. Surf. Sci. 72 (2003) 3. | |
| [3] H. Over, O. Balmes, and E. Lundgren, Catalysis Today 145 (2009) 236. | |
| [4] B. L. M.Hendriksen, and J. W. M. Frenken, Phys. Rev. Lett. 89 (2002) 046101. | |
| [5] B. L. M. Hendriksen, S. C. Bobaru, and J. W. M. Frenken, Surf. Sci. 552 (2004) 229. | |
| [6] M. D. Ackermann, et al., Phys. Rev. Lett. 95 (2005) 255505. | |
| [7] R. Westerström, et al., Phys.: Condens. Matter 20 (2008) 184019. | |
| [8] J. Gustafson, et al., J . Phys. Rev. B 78 (2008) 045423, Catalysis Today 145 (2009) 227, | |
| J. Phys. Chem. C. 114 (2010) 4580, J. Phys. Chem. C 114 (2010) 22372. | |
| [9] R. van Rijn, et al., J. Phys. Chem. C. 114 (2010) 6875, Phys. Chem. Chem. Phys., 13 (2011) 13167. | |
| [10] M. S. Chen, et al., Surf. Sci. 601 (2007) 5326. | |
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| J. Phys. Chem. C 113 (2009) 182. J. Phys. Chem C 114 (2010) 6874. | |
| [12] S. M. McClure, and D. W. Goodman, Chem. Phys. Lett. 469, (2009) 1. | |
| Figure}, | |
| author = {Gustafson, Johan}, | |
| month = mar, | |
| year = {2012} | |
| } | |
| @misc{center_for_history_and_new_media_zotero_????, | |
| title = {Zotero {Quick} {Start} {Guide}}, | |
| url = {http://zotero.org/support/quick_start_guide}, | |
| author = {{Center for History and New Media}}, | |
| annote = {Welcome to Zotero!View the Quick Start Guide to learn how to begin collecting, managing, citing, and sharing your research sources.Thanks for installing Zotero.} | |
| } | |
| @article{gels_s_solving_2015, | |
| title = {Solving the master equation without kinetic {Monte} {Carlo}: tensor train approximations for a {CO} oxidation model}, | |
| shorttitle = {Solving the master equation without kinetic {Monte} {Carlo}}, | |
| url = {https://opus4.kobv.de/opus4-zib/frontdoor/deliver/index/docId/5574/file/ZIB-Report_15-41.pdf}, | |
| urldate = {2015-11-15}, | |
| author = {Gel{\textbackslash}s s, Patrick and Matera, Sebastian and Schütte, Christof}, | |
| year = {2015}, | |
| file = {[PDF] von kobv.de:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VPKI823I/Gels s et al. - 2015 - Solving the master equation without kinetic Monte .pdf:application/pdf} | |
| } | |
| @article{duan_note_2012, | |
| title = {A note on stress intensity factors for a crack emanating from a sharp {V}-notch}, | |
| volume = {90}, | |
| doi = {10.1016/j.engfracmech.2012.04.023}, | |
| abstract = {A concise and precise formula for mode-I stress intensity factor of a short crack emanating from the bisector of a V-notch has been derived by Philipps et al. The crack tip stress intensity factor is directly evaluated via the mode-I generalized stress intensity factor of an uncracked notch. This note further supplements an accurate formula to calculate mode-III stress intensity factor for a short crack emanating from a V-notch. [All rights reserved Elsevier].}, | |
| journal = {Engineering Fracture Mechanics}, | |
| author = {Duan, Jingbo and Li, Xianfang and Lei, Yongjun}, | |
| month = aug, | |
| year = {2012}, | |
| note = {INSPEC:13391728}, | |
| pages = {180--7} | |
| } | |
| @article{han_real-time_2014, | |
| title = {Real-{Time} {Ab} {Initio} {KMC} {Simulation} of the {Self}-{Assembly} and {Sintering} of {Bimetallic} {Epitaxial} {Nanoclusters}: {Au} + {Ag} on {Ag}(100)}, | |
| volume = {14}, | |
| issn = {1530-6984}, | |
| shorttitle = {Real-{Time} {Ab} {Initio} {KMC} {Simulation} of the {Self}-{Assembly} and {Sintering} of {Bimetallic} {Epitaxial} {Nanoclusters}}, | |
| url = {http://dx.doi.org/10.1021/nl5017128}, | |
| doi = {10.1021/nl5017128}, | |
| abstract = {Far-from-equilibrium shape and structure evolution during formation and post-assembly sintering of bimetallic nanoclusters is extremely sensitive to the periphery diffusion and intermixing kinetics. Precise characterization of the many distinct local-environment-dependent diffusion barriers is achieved for epitaxial nanoclusters using density functional theory to assess interaction energies both with atoms at adsorption sites and at transition states. Kinetic Monte Carlo simulation incorporating these barriers then captures structure evolution on the appropriate time scale for two-dimensional core-ring and intermixed Au?Ag nanoclusters on Ag(100).}, | |
| number = {8}, | |
| urldate = {2015-03-05}, | |
| journal = {Nano Letters}, | |
| author = {Han, Yong and Liu, Da-Jiang and Evans, James W.}, | |
| month = aug, | |
| year = {2014}, | |
| pages = {4646--4652}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/T3GNKDXK/Han et al. - 2014 - Real-Time Ab Initio KMC Simulation of the Self-Ass.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ATCFRQTN/nl5017128.html:text/html} | |
| } | |
| @article{chen_nature_2014, | |
| title = {Nature of the two-step temperature-programmed decomposition of {PdO} supported on alumina}, | |
| volume = {475}, | |
| issn = {0926-860X}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0926860X14000623}, | |
| doi = {10.1016/j.apcata.2014.01.056}, | |
| abstract = {Temperature-programmed decomposition of PdO supported on high-surface-area alumina occurs in a two-step process starting near the temperature of bulk PdO decomposition, but slowing to near-zero rates as the bulk oxide decomposition temperature is traversed. Most of the oxide decomposes in a second step 40–60 °C above the bulk PdO decomposition temperature. We present evidence suggesting that a thin Pd shell forms initially on the surface of PdO particles and propose that the resulting core–shell structure is connected with the observed meta-stability. Both the experimental results and order-of-magnitude estimates indicate that neither small particle effects (metal-support interaction or surface energy) nor low oxygen permeability through the Pd shell explain the two-step process. We tentatively ascribe the higher-temperature PdO decomposition step to the contribution of strain energy to the Pd shell imparted by epitaxy with the underlying PdO lattice.}, | |
| urldate = {2014-06-02}, | |
| journal = {Applied Catalysis A: General}, | |
| author = {Chen, Xiaoyin and Schwank, Johannes W. and Fisher, Galen B. and Cheng, Yisun and Jagner, Mark and McCabe, Robert W. and Katz, Michael B. and Graham, George W. and Pan, Xiaoqing}, | |
| month = apr, | |
| year = {2014}, | |
| keywords = {Decomposition, Palladium Oxide (PdO), Scanning Transmission Electron Microscopy (STEM), Thermogravimetric Analysis (TGA), X-ray Diffraction (XRD)}, | |
| pages = {420--426} | |
| } | |
| @article{graciani_highly_2014, | |
| title = {Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from {CO}2}, | |
| volume = {345}, | |
| issn = {0036-8075, 1095-9203}, | |
| url = {http://www.sciencemag.org/content/345/6196/546}, | |
| doi = {10.1126/science.1253057}, | |
| abstract = {The transformation of CO2 into alcohols or other hydrocarbon compounds is challenging because of the difficulties associated with the chemical activation of CO2 by heterogeneous catalysts. Pure metals and bimetallic systems used for this task usually have low catalytic activity. Here we present experimental and theoretical evidence for a completely different type of site for CO2 activation: a copper-ceria interface that is highly efficient for the synthesis of methanol. The combination of metal and oxide sites in the copper-ceria interface affords complementary chemical properties that lead to special reaction pathways for the CO2→CH3OH conversion. | |
| Converting CO2 into methanol by catalysis | |
| By hydrogenating CO2, scientists can transform a greenhouse gas into methanol, a desirable fuel. Graciani et al. cast copper in the role of the highly active catalyst for this reaction by putting copper particles on cerium oxide. The interface between the cerium oxide and the copper enables the reverse water-gas shift reaction that converts CO2 into CO, which reacts more readily with hydrogen to make methanol. This result takes a step forward in innovating catalysts for this environmentally friendly process. | |
| Science, this issue p. 546}, | |
| language = {en}, | |
| number = {6196}, | |
| urldate = {2015-08-19}, | |
| journal = {Science}, | |
| author = {Graciani, Jesús and Mudiyanselage, Kumudu and Xu, Fang and Baber, Ashleigh E. and Evans, Jaime and Senanayake, Sanjaya D. and Stacchiola, Darío J. and Liu, Ping and Hrbek, Jan and Sanz, Javier Fernández and Rodriguez, José A.}, | |
| month = aug, | |
| year = {2014}, | |
| pmid = {25082699}, | |
| pages = {546--550}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DCPZAEUA/Graciani et al. - 2014 - Highly active copper-ceria and copper-ceria-titani.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EWRHGB4S/546.html:text/html} | |
| } | |
| @article{kortluke_global_1999, | |
| title = {Global {Synchronization} via {Homogeneous} {Nucleation} in {Oscillating} {Surface} {Reactions}}, | |
| volume = {83}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.83.3089}, | |
| doi = {10.1103/PhysRevLett.83.3089}, | |
| abstract = {The mechanism leading to globally synchronized oscillations in the CO+O2/Pt(110) reaction system is investigated by means of Monte Carlo simulations. The model considers the reconstruction of the surface via phase border propagation and spontaneous phase nucleation. The reason for global oscillations turns out to be the spontaneous phase nucleation. This nucleation, which is modeled as a weak noise process, results in a random creation of dynamic defects and leads to global synchronization via stochastic resonance. The mechanism of global coupling via the gas phase, as it is proposed to date, does not occur.}, | |
| number = {15}, | |
| urldate = {2010-05-04}, | |
| journal = {Physical Review Letters}, | |
| author = {Kortlüke, O. and Kuzovkov, V. N. and von Niessen, W.}, | |
| month = oct, | |
| year = {1999}, | |
| pages = {3089} | |
| } | |
| @article{colussi_effect_2007, | |
| title = {The effect of {CeO}2 on the dynamics of {Pd}-{PdO} transformation over {Pd}/{Al}2O3 combustion catalysts}, | |
| volume = {8}, | |
| issn = {1566-7367}, | |
| url = {http://www.sciencedirect.com/science/article/B6W7K-4MDGP95-1/2/100254f4fb98fafb0dbebf6bd8155dd0}, | |
| doi = {10.1016/j.catcom.2006.11.020}, | |
| abstract = {The efficiency of PdO-based catalysts for the combustion of methane is strongly influenced by the dynamics of Pd-PdO transformation. Previous investigations reported that the addition of CeO2 to the support results in a strong promotion of Pd reoxidation. In this work it is shown that the mechanism of Pd-PdO transformation in redox cycles in the presence of CeO2 is associated with a deep contact between the noble metal crystallites and CeO2: only Pd particles in contact with the promoter reoxidize at high temperature, while a different dynamics characterizes the behaviour of Pd particles not in contact with CeO2.}, | |
| number = {8}, | |
| urldate = {2010-12-13}, | |
| journal = {Catalysis Communications}, | |
| author = {Colussi, Sara and Trovarelli, Alessandro and Groppi, Gianpiero and Llorca, Jordi}, | |
| month = aug, | |
| year = {2007}, | |
| keywords = {Catalytic combustion, Ceria, Methane combustion, PdO, Temperature programmed oxidation}, | |
| pages = {1263--1266}, | |
| file = {ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PHDVXETK/science.html:text/html} | |
| } | |
| @book{gross_theoretical_2009, | |
| edition = {2nd ed.}, | |
| title = {Theoretical {Surface} {Science}: {A} {Microscopic} {Perspective}}, | |
| isbn = {3-540-68966-4}, | |
| shorttitle = {Theoretical {Surface} {Science}}, | |
| publisher = {Springer, Berlin}, | |
| author = {Gross, Axel C.}, | |
| month = jul, | |
| year = {2009} | |
| } | |
| @article{kraft_systematic_2010, | |
| title = {Systematic counts of {Common} {Cranes} {Grus} grus on autumn migration in the years 1987-2009 in the area of {Marburg}/{Lahn}, central {Hesse}, {Germany}}, | |
| volume = {131}, | |
| abstract = {The Marburg area has always been on the classical migration route of the Common Crane, but systematic counts of migrating birds have only been performed since 1987. Results are presented in this paper. From the roof of the biology building, Philipps-University, Marburg (about 380 m a.s.l.), as well as from two other hilltops near Marburg (300 and 390 m a.s.l.), which offer a good view all around, migrating cranes were counted at a width of some 80 km using binoculars and strongly magnifying telescopes. From 1987 to 2009 the number of cranes increased continuously. While in 1987 about 20,000 cranes passed the area of central Hesse, the number increased to 150,300 in 2009. The biggest ever count was registered in autumn 2008 when more than 175,000 cranes crossed the Marburg area and surroundings in central Hesse. The average flock size, which varied between 126 birds in 1995 and 482 birds in 1999, and the number of days with crane migration also increased from a minimum of 12 (1989) to a maximum of 53 (2005). In addition, mass migrations, which occurred on 1 or 2 days in the early years, occurred on at least 7 days during the last years. On 21(st) Oct. 1997 about 33,000, on 27(th) Oct. 1997 about 25,000, on 14(th) Oct. 2005 at least 35,000 and on 3(rd) Nov. 2006 about 81,500 migrating cranes passed in only 6 hours. Mass autumn migration occurred mostly on clear days and more or less strong winds from easterly or north-easterly directions (anticyclonic conditions). Although the numbers of cranes significantly increased during this long-term study, the numbers of resting cranes did not change. The biggest ever resting number was registered on 3(rd) November 2006 when at least 25,000 cranes stayed for three days in the Marburg area. In autumn 2008 and 2009 about 240,000 cranes crossed Germany, up to 73 \% of this total number passed the Marburg area in 2008. Hence the total number of cranes using the western flyway appears to be well-corroborated. Simultaneous counts of visible crane migration in addition to the counts at their resting places in Germany and other countries covering the entire migration corridor are encouraged as an additional tool of monitoring the flyway population.}, | |
| number = {2}, | |
| journal = {Vogelwelt}, | |
| author = {Kraft, Martin}, | |
| year = {2010}, | |
| note = {BCI:BCI201100030000}, | |
| pages = {147--154} | |
| } | |
| @incollection{voter_introduction_2007, | |
| title = {Introduction to the kinetic {Monte} {Carlo} method}, | |
| url = {http://dx.doi.org/10.1007/978-1-4020-5295-8_1}, | |
| abstract = {Monte Carlo refers to a broad class of algorithms that solve problems through the use of random numbers. They .rst emerged in the late 1940’s and 1950’s as electronic computers came into use [1], and the name means just what it sounds like, whimsically referring to the random nature of the gambling at Monte Carlo, Monaco. The most famous of the Monte Carlo methods is the Metropolis algorithm [2], invented just over 50 years ago at Los Alamos National Laboratory. Metropolis Monte Carlo (which is not the subject of this chapter) offers an elegant and powerful way to generate a sampling of geometries appropriate for a desired physical ensemble, such as a thermal ensemble. This is accomplished through surprisingly simple rules, involving almost nothing more than moving one atom at a time by a small random displacement. The Metropolis algorithm and the numerous methods built on it are at the heart of many, if not most, of the simulations studies of equilibrium properties of physical systems.}, | |
| booktitle = {Radiation {Effects} in {Solids}}, | |
| publisher = {Springer}, | |
| author = {Voter, Arthur F.}, | |
| year = {2007}, | |
| pages = {1--23} | |
| } | |
| @incollection{schmidt_optimization_2010, | |
| title = {Optimization of {Secondary} {Concentrators} with the {Continuous} {Information} {Entropy} {Strategy}}, | |
| volume = {1277}, | |
| abstract = {In this contribution, a method for global optimization of noisy functions, the Continuous Information Entropy Strategy (CIES), is explained and its applicability for the optimization of solar concentrators is shown. The CIES is efficient because all decisions made during optimizations are based on criteria that are derived from the concept of information entropy. Two secondary concentrators have been optimized with the CIES. The optimized secondary concentrators convert circular light distributions of round focal spots to square light distributions to match with the shape of square PV cells. The secondary concentrators are highly efficient and have geometrical concentration ratios of 2.25 and 8 respectively. Part of this material has been published in: T. C. Schmidt, "Information Entropy Based Decision Making in Optimization", Ph.D. Thesis, Philipps University Marburg, 2010.}, | |
| booktitle = {6th {International} {Conference} on {Concentrating} {Photovoltaic} {Systems} (cpv-6)}, | |
| author = {Schmidt, Tobias Christian and Ries, Harald}, | |
| editor = {Betts, A. W. and Dimroth, F. and McConnell, R. D. and Sala, G.}, | |
| year = {2010}, | |
| note = {WOS:000287123900024}, | |
| pages = {101--104} | |
| } | |
| @article{lausche_effect_2013-1, | |
| title = {On the effect of coverage-dependent adsorbate–adsorbate interactions for {CO} methanation on transition metal surfaces}, | |
| volume = {307}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951713002923}, | |
| doi = {10.1016/j.jcat.2013.08.002}, | |
| abstract = {Heterogeneously catalyzed reactions involving the dissociation of strongly bonded molecules typically need quite reactive catalysts with high coverages of intermediate molecules. Methanation of carbon monoxide is one example, where CO dissociation has been reported to take place on step sites with a high coverage of CO. At these high coverages, reaction intermediates experience interaction effects that typically reduce their adsorption energies. Herein, the effect of these interactions on the activities of transition metals for CO methanation is investigated. For transition metals that have low coverages of reactants, the effect is minimal. But for materials with high coverages under reaction conditions, rates can change by several orders of magnitude. Nevertheless, the position of the maximum of the activity volcano does not shift significantly, and the rates at the maximum are only slightly perturbed by adsorbate–adsorbate interactions. In order to accurately describe selectivities, however, adsorbate–adsorbate interactions will likely need to be included.}, | |
| urldate = {2015-02-24}, | |
| journal = {Journal of Catalysis}, | |
| author = {Lausche, Adam C. and Medford, Andrew J. and Khan, Tuhin Suvra and Xu, Yue and Bligaard, Thomas and Abild-Pedersen, Frank and Nørskov, Jens K. and Studt, Felix}, | |
| month = nov, | |
| year = {2013}, | |
| keywords = {Adsorbate–adsorbate interactions, CO methanation, Coverage effects, Density functional theory, Heterogeneous catalysis, Scaling relations}, | |
| pages = {275--282}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/W7AUPQ7P/Lausche et al. - 2013 - On the effect of coverage-dependent adsorbate–adso.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZAE7952A/S0021951713002923.html:text/html} | |
| } | |
| @article{lukkien_efficient_1998, | |
| title = {Efficient {Monte} {Carlo} methods for the simulation of catalytic surface reactions}, | |
| volume = {58}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevE.58.2598}, | |
| doi = {10.1103/PhysRevE.58.2598}, | |
| abstract = {Monte Carlo methods for the simulation of the dynamic behavior of surface reactions are developed, based on the chemical master equation. The methods are stated in a general framework which makes them applicable to a variety of models. Three methods are developed. A comparative analysis of the performance of the three methods, both theoretically and empirically, is included.}, | |
| number = {2}, | |
| urldate = {2013-10-15}, | |
| journal = {Physical Review E}, | |
| author = {Lukkien, J. J. and Segers, J. P. L. and Hilbers, P. A. J. and Gelten, R. J. and Jansen, A. P. J.}, | |
| month = aug, | |
| year = {1998}, | |
| pages = {2598--2610} | |
| } | |
| @article{mortensen_theoretical_1998, | |
| title = {A theoretical study of adsorbate–adsorbate interactions on {Ru}(0001)}, | |
| volume = {414}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602898003112}, | |
| doi = {10.1016/S0039-6028(98)00311-2}, | |
| abstract = {Using density functional theory we study the effect of pre-adsorbed atoms on the dissociation of N2 and the adsorption of N, N2, and CO on Ru(0001). We have done calculations for pre-adsorbed Na, Cs, and S, and find that alkali atoms adsorbed close to a dissociating N2 molecule will lower the barrier for dissociation, whereas S will increase it. The interaction with alkali atoms is mainly of an electrostatic nature. The poisoning by S is due to two kinds of repulsive interactions: a Pauli repulsion and a reduced covalent bond strength between the adsorbate and the surface d-electrons. In order to investigate these different interactions in more detail, we look at three different species (N atoms, and terminally bonded N2 and CO) and use them as probes to study their interaction with two modifier atoms (Na and S). The two modifier atoms have very different properties, which allows us to decouple the different types of interactions. Adsorbed Na induces large electrostatic fields, which S does not, and S interacts strongly with Ru(4d) states and broadens and shifts the d band, which Na does not do.}, | |
| number = {3}, | |
| urldate = {2015-01-19}, | |
| journal = {Surface Science}, | |
| author = {Mortensen, J. J and Hammer, B and Nørskov, J. K}, | |
| month = sep, | |
| year = {1998}, | |
| keywords = {Alkali metals, Chemisorption, Density functional calculations, Nitrogen, ruthenium}, | |
| pages = {315--329} | |
| } | |
| @article{norskov_rate_2009, | |
| title = {Rate {Control} and {Reaction} {Engineering}}, | |
| volume = {324}, | |
| url = {http://www.sciencemag.org/content/324/5935/1655.short}, | |
| doi = {10.1126/science.1174885}, | |
| number = {5935}, | |
| urldate = {2011-11-09}, | |
| journal = {Science}, | |
| author = {Nørskov, J. K. and Bligaard, T. and Kleis, J.}, | |
| month = jun, | |
| year = {2009}, | |
| pages = {1655 --1656}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/E7JXCITA/Nørskov et al. - 2009 - Rate Control and Reaction Engineering.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CHS7E7DH/1655.html:text/html} | |
| } | |
| @article{nikodem_efficient_2013, | |
| title = {Efficient {Two}-{Step} {Procedures} for {Locating} {Transition} {States} of {Surface} {Reactions}}, | |
| volume = {9}, | |
| issn = {1549-9618}, | |
| url = {http://dx.doi.org/10.1021/ct300728a}, | |
| doi = {10.1021/ct300728a}, | |
| abstract = {Using various two-step strategies, we examined how to accurately locate transition states (TS) of reactions using the example of eight reactions at metal surfaces with 14?33 moving atoms. These procedures combined four path-finding methods for locating approximate TS structures (nudged elastic band, standard string, climbing image string, and searching string, using a conjugate gradient or a modified steepest-descent method for optimization and two types of coordinate systems) with subsequent local refinement by two dimer methods. The dimer-Lanczos variant designed for this study required on average 20\% fewer gradient calls than the standard dimer method. During the path finding phase, using mixed instead of Cartesian coordinates reduced the numbers of gradient calls on average by an additional 21\%, while using a modified steepest-descent method improved that key efficiency criterion on average by 13\%. For problematic cases we suggest strategies especially adapted to the problem at hand.}, | |
| number = {1}, | |
| urldate = {2013-08-28}, | |
| journal = {Journal of Chemical Theory and Computation}, | |
| author = {Nikodem, Astrid and Matveev, Alexei V. and Zheng, Bo-Xiao and Rösch, Notker}, | |
| month = jan, | |
| year = {2013}, | |
| pages = {588--599} | |
| } | |
| @article{grabow_understanding_2010, | |
| title = {Understanding {Trends} in {Catalytic} {Activity}: {The} {Effect} of {Adsorbate}–{Adsorbate} {Interactions} for {CO} {Oxidation} {Over} {Transition} {Metals}}, | |
| volume = {53}, | |
| issn = {1022-5528, 1572-9028}, | |
| shorttitle = {Understanding {Trends} in {Catalytic} {Activity}}, | |
| url = {http://link.springer.com/article/10.1007/s11244-010-9455-2}, | |
| doi = {10.1007/s11244-010-9455-2}, | |
| abstract = {Using high temperature CO oxidation as the example, trends in the reactivity of transition metals are discussed on the basis of density functional theory (DFT) calculations. Volcano type relations between the catalytic rate and adsorption energies of important intermediates are introduced and the effect of adsorbate–adsorbate interaction on the trends is discussed. We find that adsorbate–adsorbate interactions significantly increase the activity of strong binding metals (left side of the volcano) but the interactions do not change the relative activity of different metals and have a very small influence on the position of the top of the volcano, that is, on which metal is the best catalyst.}, | |
| language = {en}, | |
| number = {5-6}, | |
| urldate = {2014-11-20}, | |
| journal = {Topics in Catalysis}, | |
| author = {Grabow, Lars C. and Hvolbæk, Britt and Nørskov, Jens K.}, | |
| month = may, | |
| year = {2010}, | |
| keywords = {Adsorbate–adsorbate interactions, Catalysis, Characterization and Evaluation of Materials, CO oxidation, Coverage effects, Heterogeneous catalysis, Industrial Chemistry/Chemical Engineering, Pharmacy, Physical chemistry, Volcano plots}, | |
| pages = {298--310}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XJWSD3SM/Grabow et al. - 2010 - Understanding Trends in Catalytic Activity The Ef.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4JCWTBGE/s11244-010-9455-2.html:text/html} | |
| } | |
| @article{chatterjee_overview_2007-1, | |
| title = {An overview of spatial microscopic and accelerated kinetic {Monte} {Carlo} methods}, | |
| volume = {14}, | |
| issn = {0928-1045}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=Refine&qid=8&SID=V2Dj8EMnbkBelc6NJG3&page=1&doc=10&colname=WOS}, | |
| number = {2}, | |
| journal = {Journal of Computer-Aided Materials Design}, | |
| author = {Chatterjee, Abhijit and Vlachos, Dionisios G.}, | |
| year = {2007}, | |
| pages = {253--308}, | |
| annote = {{\textbackslash}textlessp{\textbackslash}textgreaterThe article points out, that the search and update problem is one, that can be viewed as an isolated problem. Check for good algorithms in Cormen: A "dependency graph" as well as a "connectivity matrix" are pointed out as structures to represent the neccessary update steps.{\textbackslash}textless/p{\textbackslash}textgreater} | |
| } | |
| @article{feynman_forces_1939, | |
| title = {Forces in {Molecules}}, | |
| volume = {56}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRev.56.340}, | |
| doi = {10.1103/PhysRev.56.340}, | |
| abstract = {Formulas have been developed to calculate the forces in a molecular system directly, rather than indirectly through the agency of energy. This permits an independent calculation of the slope of the curves of energy vs. position of the nuclei, and may thus increase the accuracy, or decrease the labor involved in the calculation of these curves. The force on a nucleus in an atomic system is shown to be just the classical electrostatic force that would be exerted on this nucleus by other nuclei and by the electrons' charge distribution. Qualitative implications of this are discussed.}, | |
| number = {4}, | |
| urldate = {2014-04-28}, | |
| journal = {Physical Review}, | |
| author = {Feynman, R. P.}, | |
| month = aug, | |
| year = {1939}, | |
| pages = {340--343} | |
| } | |
| @article{david_logan_steady-state_1992, | |
| title = {Steady-state co oxidation kinetics over the {Pd}(100) single crystal surface and the c(2 × 2)-{Sn}/{Pd}(100) bimetallic surface alloy}, | |
| volume = {133}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/002195179290196O}, | |
| doi = {10.1016/0021-9517(92)90196-O}, | |
| abstract = {The kinetic rates for CO oxidation have been measured on the surface of Pd(100) surface and the c(2 × 2)-Sn/Pd(100) surface alloy (ΘSn = 0.5 ML) in a high pressure/ultra-high vacuum surface analysis chamber over the temperature range of 443–673 K and the pressure range of 0.3–108 Torr. An Arrhenius activation energy of 22 kcal/mole was measured for CO oxidation at the Pd(100) single crystal surface. Furthermore, the reaction order for the CO was found to decrease from -0.2 to -0.9 as the pressure was lowered from 16 to 1 Torr CO (PO2 = 8 Tort), and the O2 reaction order was found to increase from 0.6 to 1.0 at CO pressures of 16 and 1 Torr, respectively. These observations are in agreement with those previously reported for supported Pd/SiO2 catalysts (Cant et al., J. Catal. 54, 372 (1978)). These changes are attributed to the dramatic variation in heat of adsorption seen on the Pd(100) surface (34 to less than 20 kcal/mole at saturation coverage (nonlinear function)). The kinetic behavior of the c(2 × 2)-Sn/Pd(100) bimetallic surface alloy was similarly studied and the activation energy for the CO oxidation reaction was found to be 12 kcal/mole. The c(2 × 2)-Sn/Pd(100) surface alloy was ascertained to have catalytic reaction orders for CO and O2 of 0.2 and 0.1, respectively. This is attributed to an increase in the oxygen surface coverage in the form of SnOx(x = 1–2) atop the Pd(100) template. Possible roles that the SnOx plays in accelerating this reaction are suggested. The surfaces were also characterized by Auger electron spectroscopy (AES), low energy electron diffraction (LEED), and thermal desorption mass spectroscopy (TDMS) prior to and following high pressure catalytic reactions.}, | |
| number = {1}, | |
| urldate = {2012-07-09}, | |
| journal = {Journal of Catalysis}, | |
| author = {David Logan, A. and Paffett, Mark T.}, | |
| month = jan, | |
| year = {1992}, | |
| pages = {179--190} | |
| } | |
| @article{jacquemin_extensive_2009, | |
| title = {Extensive {TD}-{DFT} {Benchmark}: {Singlet}-{Excited} {States} of {Organic} {Molecules}}, | |
| volume = {5}, | |
| issn = {1549-9618}, | |
| shorttitle = {Extensive {TD}-{DFT} {Benchmark}}, | |
| url = {http://dx.doi.org/10.1021/ct900298e}, | |
| doi = {10.1021/ct900298e}, | |
| abstract = {Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of the merits of a large number of functionals. To reach this goal, a very extended set of molecules (?500 compounds, {\textgreater}700 excited states) covering a broad range of (bio)organic molecules and dyes have been investigated. Likewise, 29 functionals including LDA, GGA, meta-GGA, global hybrids, and long-range-corrected hybrids have been considered. Comparisons with both theoretical references and experimental measurements have been carried out. On average, the functionals providing the best match with reference data are, one the one hand, global hybrids containing between 22\% and 25\% of exact exchange (X3LYP, B98, PBE0, and mPW1PW91) and, on the other hand, a long-range-corrected hybrid with a less-rapidly increasing HF ratio, namely LC-?PBE(20). Pure functionals tend to be less consistent, whereas functionals incorporating a larger fraction of exact exchange tend to underestimate significantly the transition energies. For most treated cases, the M05 and CAM-B3LYP schemes deliver fairly small deviations but do not outperform standard hybrids such as X3LYP or PBE0, at least within the vertical approximation. With the optimal functionals, one obtains mean absolute deviations smaller than 0.25 eV, though the errors significantly depend on the subset of molecules or states considered. As an illustration, PBE0 and LC-?PBE(20) provide a mean absolute error of only 0.14 eV for the 228 states related to neutral organic dyes but are completely off target for cyanine-like derivatives. On the basis of comparisons with theoretical estimates, it also turned out that CC2 and TD-DFT errors are of the same order of magnitude, once the above-mentioned hybrids are selected.}, | |
| number = {9}, | |
| urldate = {2015-05-22}, | |
| journal = {Journal of Chemical Theory and Computation}, | |
| author = {Jacquemin, Denis and Wathelet, Valérie and Perpète, Eric A. and Adamo, Carlo}, | |
| month = sep, | |
| year = {2009}, | |
| pages = {2420--2435} | |
| } | |
| @article{peterson_how_2010, | |
| title = {How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels}, | |
| volume = {3}, | |
| issn = {1754-5706}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2010/ee/c0ee00071j}, | |
| doi = {10.1039/C0EE00071J}, | |
| abstract = {Density functional theory calculations explain copper's unique ability to convert CO2 into hydrocarbons, which may open up (photo-)electrochemical routes to fuels.}, | |
| language = {en}, | |
| number = {9}, | |
| urldate = {2015-08-13}, | |
| journal = {Energy \& Environmental Science}, | |
| author = {Peterson, Andrew A. and Abild-Pedersen, Frank and Studt, Felix and Rossmeisl, Jan and Nørskov, Jens K.}, | |
| month = aug, | |
| year = {2010}, | |
| pages = {1311--1315}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WAVPRGKU/Peterson et al. - 2010 - How copper catalyzes the electroreduction of carbo.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MVN9ENKV/c0ee00071j.html:text/html} | |
| } | |
| @incollection{norskov_chapter_1993, | |
| series = {Coadsorption, {Promoters} and {Poisons}}, | |
| title = {Chapter 1 - {Adsorbate}-adsorbate interactions on metal surfaces}, | |
| volume = {6}, | |
| url = {http://www.sciencedirect.com/science/article/pii/B9780444814685500066}, | |
| urldate = {2015-07-11}, | |
| booktitle = {The {Chemical} {Physics} of {Solid} {Surfaces}}, | |
| publisher = {Elsevier}, | |
| author = {Nørskov, J. K.}, | |
| editor = {Woodruff, D. A. King {and} D. P.}, | |
| year = {1993}, | |
| pages = {1--27}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9B69IHXG/Nørskov - 1993 - Chapter 1 - Adsorbate-adsorbate interactions on me.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GEAMC5FB/B9780444814685500066.html:text/html} | |
| } | |
| @article{hofer_unconventional_2011, | |
| title = {Unconventional {Approach} to {Orbital}-{Free} {Density} {Functional} {Theory} {Derived} from a {Model} of {Extended} {Electrons}}, | |
| volume = {41}, | |
| issn = {0015-9018, 1572-9516}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1007/s10701-010-9517-0}, | |
| doi = {10.1007/s10701-010-9517-0}, | |
| abstract = {An equation proposed by Levy, Perdew and Sahni (Phys. Rev. A 30:2745, 1984) is an orbital-free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how this equation could be extended to yield a formulation for a general fermionic distribution of charge and spin. This analysis starts at the level of single electrons and with the question, how spin actually comes into a charge distribution in a non-relativistic model. To this end we present a space-time model of extended electrons, which is formulated in terms of geometric algebra. Wave properties of the electron are referred to mass density oscillations. We provide a comprehensive and non-statistical interpretation of wavefunctions, referring them to mass density components and internal field components. It is shown that these wavefunctions comply with the Schrödinger equation, for the free electron as well as for the electron in electrostatic and vector potentials. Spin-properties of the electron are referred to intrinsic field components and it is established that a measurement of spin in an external field yields exactly two possible results. However, it is also established that the spin of free electrons is isotropic, and that spin-dynamics of single electrons can be described by a modified Landau-Lifshitz equation. The model agrees with the results of standard theory concerning the hydrogen atom. Finally, we analyze many-electron systems and derive a set of coupled equations suitable to characterize the system without any reference to single electron states. The model is expected to have the greatest impact in condensed matter theory, where it allows to describe an N-electron system by a many-electron wavefunction Ψ of four, instead of 3N variables. The many-body aspect of a system is in this case encoded in a bivector potential.}, | |
| language = {en}, | |
| number = {4}, | |
| urldate = {2014-04-29}, | |
| journal = {Foundations of Physics}, | |
| author = {Hofer, Werner A.}, | |
| month = apr, | |
| year = {2011}, | |
| keywords = {Classical and Quantum Gravitation, Relativity Theory, Condensed matter physics, Density functional theory, electronic structure calculations, Electron structure, History and Philosophical Foundations of Physics, Mechanics, Orbital free density functional theory, Philosophy of Science, Quantum Physics, Statistical Physics, Dynamical Systems and Complexity}, | |
| pages = {754--791} | |
| } | |
| @article{seriani_first-principles_2009-1, | |
| title = {A first-principles study of bulk oxide formation on {Pd}(100)}, | |
| volume = {131}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v131/i5/p054701_s1}, | |
| doi = {doi:10.1063/1.3187935}, | |
| abstract = {The catalytic oxidation activity of palladium is influenced by the oxidation state of the metal. Under technologically relevant conditions, bulk and surface oxides may form and decompose. By employing first-principles calculations based on density functional theory, we have investigated the transition from the surface oxide to the bulk oxide on Pd(100). We show that the most stable orientation of the oxide film is PdO(101)@Pd(100) at any film thickness. The monolayer has unique electronic, chemical, and thermodynamic properties in comparison to thicker oxide films. In particular, carbon monoxide adsorbs by ∼ 0.3 eV more strongly on thicker oxides than on the surface oxide, a fact that should influence the catalytical activity. Finally, we show that a simple model employing density functional theory energies predicts a Stranski–Krastanov growth mode for the oxide film, with a critical thickness of 1 ML. Our results give a framework for the interpretation of experiments of Pd oxide growth.}, | |
| number = {5}, | |
| urldate = {2013-02-06}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Seriani, Nicola and Harl, Judith and Mittendorfer, Florian and Kresse, Georg}, | |
| month = aug, | |
| year = {2009}, | |
| pages = {054701--054701--7} | |
| } | |
| @article{dzhioev_out--equilibrium_2012, | |
| title = {Out-of-equilibrium catalysis of chemical reactions by electronic tunnel currents}, | |
| url = {http://arxiv.org/abs/1212.2010}, | |
| abstract = {We present an escape rate theory for current-induced chemical reactions. We use Keldysh nonequilibrium Green's functions to derive a Langevin equation for the reaction coordinate. Due to the out of equilibrium electronic degrees of freedom, the friction, noise, and effective temperature in the Langevin equation depend locally on the reaction coordinate. As an example, we consider the dissociation of diatomic molecules induced by the electronic current from a scanning tunnelling microscope tip. In the resonant tunnelling regime, the molecular dissociation involves two processes which are intricately interconnected: a modification of the potential energy barrier and heating of the molecule. The decrease of the molecular barrier (i.e. the current induced catalytic reduction of the barrier) accompanied by the appearance of the effective, reaction-coordinate-dependent temperature is an alternative mechanism for current-induced chemical reactions, which is distinctly different from the usual paradigm of pumping vibrational degrees of freedom.}, | |
| urldate = {2013-02-07}, | |
| journal = {arXiv:1212.2010}, | |
| author = {Dzhioev, Alan A. and Kosov, Daniel S. and von Oppen, Felix}, | |
| month = dec, | |
| year = {2012}, | |
| keywords = {Condensed Matter - Mesoscale and Nanoscale Physics} | |
| } | |
| @article{over_catalytic_2003, | |
| title = {Catalytic {CO} oxidation over ruthenium––bridging the pressure gap}, | |
| volume = {72}, | |
| issn = {0079-6816}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S007968160300011X}, | |
| doi = {10.1016/S0079-6816(03)00011-X}, | |
| abstract = {The CO oxidation over Ru under UHV conditions reveals by far the lowest catalytic activity among the late transition metals, while under strongly oxidizing reaction conditions the catalytic activity of Ru turns out to be superior to Pt, Rh and Pd. This observation was taken as manifestation of the so-called pressure gap. Recent experiments have shown that this transformation from an inactive catalyst towards an active catalyst is attributed to a structural transformation of Ru to RuO2. The autocatalytic oxidation of the Ru(0 0 0 1) surface leads to the formation of an epitaxially grown RuO2(1 1 0) film whose catalytically active sites are identified with the onefold under coordinated Ru atoms (1f-cus-Ru). On the 1f-cus-Ru atoms the CO molecules adsorb strongly (120 kJ/mol), ensuring a high CO concentration on the oxide surface under reaction conditions. Experiments together with density functional theory (DFT) calculations indicate that the most important elementary reaction step during the CO oxidation is the recombination of adsorbed CO molecules with bridging O atoms from the oxide surface. Equally important for being a good oxidation catalyst is the facile replenishment of bridging O atoms on RuO2 by oxygen exposure. This process is mediated by on-top O atoms above the 1f-cus-Ru atoms. The on-top O atoms are by 1.4 eV less strongly bound than bridging O atoms. However, the activation barriers for CO recombination with on-top O and bridging O are nearly degenerated as determined by DFT calculations. Entropy effects make the oxidation von on-top CO less efficient with on-top O than with bridging O. Recent experiments provide evidence that the pressure gap for the CO oxidation reaction on RuO2 is successfully closed.}, | |
| number = {1–4}, | |
| urldate = {2012-09-03}, | |
| journal = {Progress in Surface Science}, | |
| author = {Over, Herbert and Muhler, Martin}, | |
| month = jun, | |
| year = {2003}, | |
| keywords = {CO oxidation reaction, Elementary reaction steps, Heterogeneous catalysis, Pressure gap, Ruthenium dioxide}, | |
| pages = {3--17} | |
| } | |
| @article{stierle_oxidation_2009, | |
| title = {Oxidation of palladium: from single crystal surfaces towards nanoparticles}, | |
| volume = {100}, | |
| issn = {18625282}, | |
| shorttitle = {Oxidation of palladium}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&colname=WOS&search_mode=CitingArticles&qid=2&SID=Y1278kh4KgNB@J9@DAe&page=1&doc=1}, | |
| doi = {10.3139/146.110200}, | |
| number = {10}, | |
| urldate = {2010-01-07}, | |
| journal = {International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde)}, | |
| author = {Stierle, Andreas}, | |
| year = {2009}, | |
| pages = {1308--1317} | |
| } | |
| @article{krug_boundary-induced_1991-1, | |
| title = {Boundary-induced phase transitions in driven diffusive systems}, | |
| volume = {67}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.67.1882}, | |
| doi = {10.1103/PhysRevLett.67.1882}, | |
| abstract = {Steady states of driven lattice gases with open boundaries are investigated. Particles are fed into the system at one edge, travel under the action of an external field, and leave the system at the opposite edge. Two types of phase transitions involving nonanalytic changes in the density profiles and the particle number fluctuation spectra are encountered upon varying the feeding rate and the particle interactions, and associated diverging length scales are identified. The principle governing the transitions is the tendency of the system to maximize the transported current.}, | |
| number = {14}, | |
| urldate = {2016-02-11}, | |
| journal = {Physical Review Letters}, | |
| author = {Krug, Joachim}, | |
| month = sep, | |
| year = {1991}, | |
| pages = {1882--1885} | |
| } | |
| @article{zhdanov_monte_2002, | |
| title = {Monte {Carlo} simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions}, | |
| volume = {45}, | |
| issn = {0167-5729}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0167572901000231}, | |
| doi = {10.1016/S0167-5729(01)00023-1}, | |
| abstract = {Experimental studies employing surface science methods indicate that kinetic oscillations, chaos, and pattern formation in heterogeneous catalytic reactions often result from the interplay of rapid chemical reaction steps and relatively slow complementary processes such as oxide formation or adsorbate-induced surface restructuring. In general, the latter processes should be analysed in terms of theory of phase transitions. Therefore, the conventional mean-field reaction–diffusion equations widely used to describe oscillations in homogeneous reactions are strictly speaking not applicable. Under such circumstances, application of the Monte Carlo method becomes almost inevitable. In this review, we discuss the advantages and limitations of employing this technique and show what can be achieved in this way. Attention is focused on Monte Carlo simulations of CO oxidation on (1 0 0) and (1 1 0) single-crystal Pt and polycrystal Pt, Pd and Ir surfaces and of NO reduction by CO and H2 on Pt(1 0 0). CO oxidation on supported nanometre-sized catalyst particles and NO reduction on composite catalysts are also discussed. The results show that with current computer facilities the MC technique has become an effective tool for analysing temporal oscillations and pattern formation on the nanometre scale in catalytic reactions occurring on both single crystals and supported particles.}, | |
| number = {7–8}, | |
| urldate = {2014-01-15}, | |
| journal = {Surface Science Reports}, | |
| author = {Zhdanov, Vladimir P.}, | |
| month = may, | |
| year = {2002}, | |
| keywords = {Carbon deposition, Catalysis, CO oxidation, Iridium, Low index single-crystal surfaces, Mean-field equations, Models of surface chemical reactions, Monte Carlo technique, Nanometre-sized supported crystallites, NO reduction by CO and H2, Oxide formation, Palladium, Platinum, Surface restructuring}, | |
| pages = {231--326} | |
| } | |
| @article{_guillardia_2010, | |
| title = {Guillardia theta nucleomorph genome sequencing.}, | |
| abstract = {An international consortium completed the sequencing and analysis of the cryptomonad Guillardia theta nucleomorph genome. This study has been published in Nature 410:1091-1096, 2001. Sequences have been deposited in GenBank under accession numbers AF165818, AJ010592 and AF083031. The consortium is composed of the Institute for Marine Biosciences, Canada, Canadian Institute for Advanced Research, Philipps University, Marburg, and University of British Columbia, Vancouver. Funds were provided by the Natural Sciences and Engineering Council (NSERC), Canada, the Deutsche Forshungsgemeinschaft, and the NERC, United Kingdom.}, | |
| journal = {European Nucleotide Archive}, | |
| year = {2010}, | |
| note = {DRCI:DATA2013110003817381} | |
| } | |
| @article{iglesias-juez_nanoparticulate_????, | |
| title = {Nanoparticulate {Pd} {Supported} {Catalysts}: {Size}-{Dependent} {Formation} of {Pd}({I})/{Pd}(0) and {Their} {Role} in {CO} {Elimination}}, | |
| shorttitle = {Nanoparticulate {Pd} {Supported} {Catalysts}}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/ja110320y}, | |
| doi = {10.1021/ja110320y}, | |
| abstract = {A combination of time-resolved X-ray absorption spectroscopy (XAS), hard X-ray diffraction (HXRD), diffuse reflectance infrared spectroscopy (DRIFTS), and mass spectrometry (MS) reveals a series of size-dependent phenomena at Pd nanoparticles upon CO/(NO+O2) cycling conditions. The multitechnique approach and analysis show that such size-dependent phenomena are critical for understanding Pd CO elimination behavior and, particularly, that different Pd(I) and Pd(0) centers act as active species for a size estimated by XAS to be, respectively, below and above ca. 3 nm. The relative catalytic performance of these two noble metal species indicates the intrinsic higher activity of the Pd(I) species.}, | |
| urldate = {2011-03-09}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Iglesias-Juez, Ana and Kubacka, Anna and Fernández-García, Marcos and Di Michiel, Marco and Newton, Mark A.}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JBKETSJZ/Iglesias-Juez et al. - Nanoparticulate Pd Supported Catalysts Size-Depen.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4AR5BH3J/ja110320y.html:text/html;Nanoparticulate Pd Supported Catalysts\: Size-Dependent Formation of Pd(I)/Pd(0) and Their Role in CO Elimination - Journal of the American Chemical Society (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HXN39V6W/ja110320y.html:text/html} | |
| } | |
| @article{stuve_adsorption_1984, | |
| title = {The adsorption of {H}2O on clean and oxygen-covered pd(100): {Formation} and reaction of {OH} groups}, | |
| volume = {146}, | |
| issn = {0039-6028}, | |
| shorttitle = {The adsorption of {H}2O on clean and oxygen-covered pd(100)}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-46SWNS6-4Y/2/ec9aa1f46b2de6bd2c4116025717fe83}, | |
| doi = {10.1016/0039-6028(84)90236-X}, | |
| abstract = {The adsorption of H2O on clean and oxygen-covered Pd(100) was studied with temperature programmed reaction spectroscopy (TPRS), high resolution electron energy loss spectroscopy (EELS), and low energy electron diffraction (LEED). H2O adsorbs molecularly on the clean surface at 100 K and desorbs in two states at 170 and 180 K. The first state is due to multilayer desorption with a zero order desorption energy of . The 180 K state is due to the desorption of H2O bound directly to the surface; this state saturates at a coverage of 0.25 monolayer. H2O adsorbed at 100 K reacts with preadsorbed oxygen as the sample is heated above 175 K to form stable hydroxyl groups (OH). LEED showed that OH groups are adsorbed in a p(2 × 1) structure, and EELS evidence indicates that the adsorption site is not a four-fold hollow. The coverage of OH groups is dependent on the oxygen precoverage, and a maximum in OH coverage of 0.22 is obtained at an oxygen precoverage of 0.16 monolayer. Oxygen precoverages less than about 0.16 react quantitatively with H2O adsorbed at 100 K to form OH groups. Larger oxygen precoverages (up to 0.31) gradually decrease the amount of H2O that could initially be adsorbed at 100 K and thus reduce the OH coverage. The OH groups recombined directly (which was verified by H/D exchange measurements) to give atomic oxygen and H2O desorption at 250 K for oxygen precoverages less than 0.16. This OH disproportionation occurs in a different state at 230 K for oxygen precoverages greater than 0.16. The minimum Pd-O bond energy for OH groups is estimated to be .}, | |
| number = {1}, | |
| urldate = {2009-08-17}, | |
| journal = {Surface Science}, | |
| author = {Stuve, E.M. and Jorgensen, S.W. and Madix, R.J.}, | |
| month = oct, | |
| year = {1984}, | |
| pages = {179--198} | |
| } | |
| @article{frigo_design_2005-1, | |
| title = {The {Design} and {Implementation} of {FFTW}3}, | |
| volume = {93}, | |
| issn = {0018-9219}, | |
| doi = {10.1109/JPROC.2004.840301}, | |
| abstract = {FFTW is an implementation of the discrete Fourier transform (DFT) that adapts to the hardware in order to maximize performance. This paper shows that such an approach can yield an implementation that is competitive with hand-optimized libraries, and describes the software structure that makes our current FFTW3 version flexible and adaptive. We further discuss a new algorithm for real-data DFTs of prime size, a new way of implementing DFTs by means of machine-specific single-instruction, multiple-data (SIMD) instructions, and how a special-purpose compiler can derive optimized implementations of the discrete cosine and sine transforms automatically from a DFT algorithm.}, | |
| number = {2}, | |
| journal = {Proceedings of the IEEE}, | |
| author = {Frigo, M. and Johnson, S.G.}, | |
| year = {2005}, | |
| keywords = {cosine transforms, DFT algorithm, discrete cosine transforms, discrete Fourier transform, discrete Fourier transforms, FFTW3 design, FFTW3 version, hand optimized libraries, machine specific single instruction, mathematics computing, multiple data instructions, optimising compilers, parallel programming, sine transforms, software libraries, software structure}, | |
| pages = {216--231}, | |
| file = {IEEE Xplore PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/349T9QS6/Frigo and Johnson - 2005 - The Design and Implementation of FFTW3.pdf:application/pdf} | |
| } | |
| @article{over_kinetic_2013, | |
| title = {Kinetic {Monte} {Carlo} {Simulations} for {Model} {Catalysis} of {Heterogeneously} {Catalyzed} {Oxidation} {Reactions}}, | |
| issn = {2044-4761}, | |
| url = {http://pubs.rsc.org.eaccess.ub.tum.de/en/content/articlelanding/2013/cy/c3cy00833a}, | |
| doi = {10.1039/C3CY00833A}, | |
| abstract = {In this perspective, we focus on the catalyzed oxidation of CO and HCl over the model catalyst RuO2(110) and how the kinetics of these reactions can be modeled by kinetic Monte Carlo (kMC) simulations. Assuming the reaction mechanism is known, the critical parameters entering the kMC simulations include the}, | |
| language = {en}, | |
| urldate = {2014-01-30}, | |
| journal = {Catalysis Science \& Technology}, | |
| author = {Over, Herbert and Heß, Franziska}, | |
| month = dec, | |
| year = {2013} | |
| } | |
| @article{joslin_multipole_1983, | |
| title = {Multipole expansions in two dimensions}, | |
| volume = {50}, | |
| issn = {0026-8976}, | |
| url = {http://dx.doi.org/10.1080/00268978300102381}, | |
| doi = {10.1080/00268978300102381}, | |
| abstract = {In this paper we consider two-dimensional electrostatics. We derive the multipolar expansions for the potential due to an arbitrary distribution of charge, and for the energy of a charge distribution in a spatially non-uniform external electric field. We also derive the multipole expansion for the energy of two rigid, non-overlapping charge distributions. The results are expressed in both cartesian tensor and circular tensor forms. Some interesting differences from the three-dimensional case emerge : for example, in any order the multipole moment has at most two independent components; and there is no unique preferred relative orientation for two interacting multipoles, which implies that in some respects, at least, the physics of a 2D fluid may differ appreciably from that of its 3D analogue.}, | |
| number = {2}, | |
| urldate = {2015-02-02}, | |
| journal = {Molecular Physics}, | |
| author = {Joslin, C.G. and Gray, C.G.}, | |
| month = oct, | |
| year = {1983}, | |
| pages = {329--345}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8IDF3HUB/Joslin and Gray - 1983 - Multipole expansions in two dimensions.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/78RRF6KW/00268978300102381.html:text/html} | |
| } | |
| @article{blochl_improved_1994, | |
| title = {Improved tetrahedron method for {Brillouin}-zone integrations}, | |
| volume = {49}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.49.16223}, | |
| doi = {10.1103/PhysRevB.49.16223}, | |
| abstract = {Several improvements of the tetrahedron method for Brillouin-zone integrations are presented. (1) A translational grid of k points and tetrahedra is suggested that renders the results for insulators identical to those obtained with special-point methods with the same number of k points. (2) A simple correction formula goes beyond the linear approximation of matrix elements within the tetrahedra and also improves the results for metals significantly. For a required accuracy this reduces the number of k points by orders of magnitude. (3) Irreducible k points and tetrahedra are selected by a fully automated procedure, requiring as input only the space-group operations. (4) The integration is formulated as a weighted sum over irreducible k points with integration weights calculated using the tetrahedron method once for a given band structure. This allows an efficient use of the tetrahedron method also in plane-wave-based electronic-structure methods.}, | |
| number = {23}, | |
| urldate = {2014-12-21}, | |
| journal = {Physical Review B}, | |
| author = {Blöchl, Peter and Jepsen, O. and Andersen, O.}, | |
| month = jun, | |
| year = {1994}, | |
| pages = {16223--16233}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FUS5VJAB/PhysRevB.49.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UERQZXMM/Blöchl et al. - 1994 - Improved tetrahedron method for Brillouin-zone int.pdf:application/pdf} | |
| } | |
| @article{norskov_towards_2009-3, | |
| title = {Towards the computational design of solid catalysts}, | |
| volume = {1}, | |
| copyright = {© 2009 Nature Publishing Group}, | |
| issn = {1755-4330}, | |
| url = {http://www.nature.com/nchem/journal/v1/n1/full/nchem.121.html}, | |
| doi = {10.1038/nchem.121}, | |
| abstract = {Over the past decade the theoretical description of surface reactions has undergone a radical development. Advances in density functional theory mean it is now possible to describe catalytic reactions at surfaces with the detail and accuracy required for computational results to compare favourably with experiments. Theoretical methods can be used to describe surface chemical reactions in detail and to understand variations in catalytic activity from one catalyst to another. Here, we review the first steps towards using computational methods to design new catalysts. Examples include screening for catalysts with increased activity and catalysts with improved selectivity. We discuss how, in the future, such methods may be used to engineer the electronic structure of the active surface by changing its composition and structure.}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2015-05-27}, | |
| journal = {Nature Chemistry}, | |
| author = {Nørskov, J. K. and Bligaard, T. and Rossmeisl, J. and Christensen, C. H.}, | |
| month = apr, | |
| year = {2009}, | |
| pages = {37--46}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CTSZKZ2C/Nørskov et al. - 2009 - Towards the computational design of solid catalyst.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/39S3RVJ6/nchem.121.html:text/html} | |
| } | |
| @article{xin_effects_2014, | |
| title = {Effects of d-band shape on the surface reactivity of transition-metal alloys}, | |
| volume = {89}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.89.115114}, | |
| doi = {10.1103/PhysRevB.89.115114}, | |
| abstract = {The d-band shape of a metal site, governed by the local geometry and composition of materials, plays an important role in determining trends of the surface reactivity of transition-metal alloys. We discuss this phenomenon using the chemisorption of various adsorbates such as C, N, O, and their hydrogenated species on Pd bimetallic alloys as an example. For many alloys, the d-band center, even with consideration of the d-band width and sp electrons, can not describe variations in reactivity from one surface to another. We investigate the effect of the d-band shape, represented by higher moments of the d band, on the local electronic structure of adsorbates, e.g., energy and filling of adsorbate-metal antibonding states. The upper d-band edge ɛu, defined as the highest peak position of the Hilbert transform of the density of states projected onto d orbitals of an active metal site, is identified as an electronic descriptor for the surface reactivity of transition metals and their alloys, regardless of variations in the d-band shape. The utilization of the upper d-band edge with scaling relations enables a considerable reduction of the parameter space in search of improved alloy catalysts and further extends our understanding of the relationship between the electronic structure and chemical reactivity of metal surfaces.}, | |
| number = {11}, | |
| urldate = {2014-12-08}, | |
| journal = {Physical Review B}, | |
| author = {Xin, Hongliang and Vojvodic, Aleksandra and Voss, Johannes and Nørskov, Jens K. and Abild-Pedersen, Frank}, | |
| month = mar, | |
| year = {2014}, | |
| pages = {115114}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3KGNDM74/PhysRevB.89.html:text/html} | |
| } | |
| @article{lim_carbon_2014, | |
| title = {Carbon dioxide conversion into hydrocarbon fuels on defective graphene-supported {Cu} nanoparticles from first principles}, | |
| volume = {6}, | |
| issn = {2040-3372}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2014/nr/c3nr06539a}, | |
| doi = {10.1039/C3NR06539A}, | |
| abstract = {Density functional theory studies demonstrate that defective graphene-supported Cu nanoparticles can modify the structural and electronic properties of copper for enhancing electrochemical reduction of carbon dioxide (CO2) into hydrocarbon fuels (CH4, CO, and HCOOH). We not only provide improved understanding of CO2 conversion mechanisms on both Cu and the Cu nanoparticle system, but also explain a key factor for enhanced CO2 conversion. A promising catalytic material for CO2 conversion into hydrocarbon fuels may allow for geometry flexibility upon interaction with a key intermediate of CHO*.}, | |
| language = {en}, | |
| number = {10}, | |
| urldate = {2015-08-13}, | |
| journal = {Nanoscale}, | |
| author = {Lim, Dong-Hee and Jo, Jun Ho and Shin, Dong Yun and Wilcox, Jennifer and Ham, Hyung Chul and Nam, Suk Woo}, | |
| month = apr, | |
| year = {2014}, | |
| pages = {5087--5092}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WNR5JQ4V/Lim et al. - 2014 - Carbon dioxide conversion into hydrocarbon fuels o.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/BMEDVX7K/C3NR06539A.html:text/html} | |
| } | |
| @misc{_print_????, | |
| title = {Print {Coupon} {Use} {Strong} {Despite} {Increase} {In} {Digital} {Coupons} {\textbar} {Marketing} {Forward}}, | |
| url = {http://www.experian.com/blogs/marketing-forward/2011/03/31/print-coupon-use-strong-despite-increase-in-digital-coupons/}, | |
| urldate = {2014-09-01} | |
| } | |
| @article{matera_adlayer_2011, | |
| title = {Adlayer inhomogeneity without lateral interactions: {Rationalizing} correlation effects in {CO} oxidation at {RuO}2(110) with first-principles kinetic {Monte} {Carlo}}, | |
| volume = {134}, | |
| issn = {00219606}, | |
| shorttitle = {Adlayer inhomogeneity without lateral interactions}, | |
| url = {http://link.aip.org/link/JCPSA6/v134/i6/p064713/s1&Agg=doi}, | |
| doi = {10.1063/1.3553258}, | |
| number = {6}, | |
| urldate = {2011-03-03}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Matera, Sebastian and Meskine, Hakim and Reuter, Karsten}, | |
| year = {2011}, | |
| pages = {064713} | |
| } | |
| @article{shen_pd/support_2009, | |
| title = {Pd/{Support} {Interface}-{Promoted} {Pd}−{Ce}0.7Zr0.3O2−{Al}2O3 {Automobile} {Three}-{Way} {Catalysts}: {Studying} the {Dynamic} {Oxygen} {Storage} {Capacity} and {CO}, {C}3H8, and {NO} {Conversion}}, | |
| volume = {113}, | |
| shorttitle = {Pd/{Support} {Interface}-{Promoted} {Pd}−{Ce}0.7Zr0.3O2−{Al}2O3 {Automobile} {Three}-{Way} {Catalysts}}, | |
| url = {http://dx.doi.org/10.1021/jp805128u}, | |
| doi = {10.1021/jp805128u}, | |
| abstract = {The effect of the Pd−support interface on the dynamic oxygen storage capacity (DOSC) and three-way catalytic activities were investigated using Pd chromatographically distributed between Ce0.7Zr0.3O2 and Al2O3. CO−He pulse, H2-TPR, and XPS show that the Pd−(Ce, Zr) Ox interface promotes a higher degree of oxygen releasing than the Pd−(Al2O3) interface while maintaining the oxidized states of Pd. Pd promotion at the Pd−(Ce, Zr) Ox interface depends on the oxygen species of ceria−zirconia, and promotion takes place on surface oxygen and subsurface oxygen species. Dynamic CO−O2 transient measurement shows that DOSC is greatly promoted by the Pd−(Ce, Zr) Ox interface. The transient results indicate that the Pd−(Ce, Zr) Ox interface accelerates the oxygen spillover and back-spillover between Pd and the support oxide, but this phenomenon is not obvious for the Pd−(Al2O3) interface. Higher CO oxidation activity was obtained over a catalyst with a higher degree of Pd−(Ce, Zr) Ox interface in proportion to its DOSC performance. A two-step CO oxidation mechanism at the Pd−(Ce, Zr) Ox interface includes oxygen migration and its reaction with the adsorbed CO. Higher NO reduction and C3H8 oxidation rates were obtained with a catalyst with more Pd−(Al2O3) interface, showing negative correlation with the DOSC performance.}, | |
| number = {8}, | |
| urldate = {2011-07-31}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Shen, Meiqing and Yang, Ming and Wang, Jun and Wen, Jing and Zhao, Minwei and Wang, Wulin}, | |
| month = feb, | |
| year = {2009}, | |
| pages = {3212--3221}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WK3Q5MTW/Shen et al. - 2009 - PdSupport Interface-Promoted Pd−Ce0.7Zr0.3O2−Al2O.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EHGJVRBT/jp805128u.html:text/html;Pd/Support Interface-Promoted Pd−Ce0.7Zr0.3O2−Al2O3 Automobile Three-Way Catalysts\: Studying the Dynamic Oxygen Storage Capacity and CO, C3H8, and NO Conversion - The Journal of Physical Chemistry C (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6UFC4FRZ/jp805128u.html:text/html} | |
| } | |
| @article{westerstrom_stressing_2008, | |
| title = {Stressing {Pd} atoms: {Initial} oxidation of the {Pd}(110) surface}, | |
| volume = {602}, | |
| issn = {0039-6028}, | |
| shorttitle = {Stressing {Pd} atoms}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=WOS&search_mode=Refine&qid=28&SID=Y1pF8kfpECCiMcA7HmI&page=10&doc=98}, | |
| doi = {10.1016/j.susc.2008.05.033}, | |
| abstract = {We have investigated the oxygen induced structures of the Pd(1 1 0) surface in the pressure range of 10(-5)-10(-3) mbar of oxygen, at a sample temperature of around 300 degrees C. These structures, denoted as "(7 x root 3)" and "(9 x root 3)", are studied in detail by the use of a combination of low-energy electron diffraction, scanning tunneling microscopy, high-resolution core level spectroscopy, and ab-initio simulations. Based on our data a model is proposed for these structures containing segments of Pd atoms in the [1 (1) over bar0] direction, in which the Pd rows are decorated by O atoms in a zig-zag pattern. The segments are periodically separated by displaced Pd atoms. Density functional theory calculations show that the displacements reduce the oxygen induced stress significantly, as compared to a structure with no displacements. The calculations also suggest that the new structures are stabilized by domain formation. (C) 2008 Elsevier B.V. All rights reserved.}, | |
| number = {14}, | |
| urldate = {2009-09-10}, | |
| journal = {SURFACE SCIENCE}, | |
| author = {Westerstrom, R and Weststrate, CJ and Resta, A and Mikkelsen, A and Schnadt, J and Andersen, JN and Lundgren, E and Schmid, M and Seriani, N and Harl, J and Mittendorfer, F and Kresse, G}, | |
| month = jul, | |
| year = {2008}, | |
| pages = {2440--2447} | |
| } | |
| @article{mavrikakis_effect_1998, | |
| title = {Effect of {Strain} on the {Reactivity} of {Metal} {Surfaces}}, | |
| volume = {81}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.81.2819}, | |
| doi = {10.1103/PhysRevLett.81.2819}, | |
| abstract = {Self-consistent density functional calculations for the adsorption of O and CO, and the dissociation of CO on strained and unstrained Ru(0001) surfaces are used to show how strained metal surfaces have chemical properties that are significantly different from those of unstrained surfaces. Surface reactivity increases with lattice expansion, following a concurrent up-shift of the metal d states. Consequences for the catalytic activity of thin metal overlayers are discussed.}, | |
| number = {13}, | |
| urldate = {2014-12-20}, | |
| journal = {Physical Review Letters}, | |
| author = {Mavrikakis, M. and Hammer, B. and Nørskov, J.}, | |
| month = sep, | |
| year = {1998}, | |
| pages = {2819--2822}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UHCG33QF/PhysRevLett.81.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EEMPAZIK/Mavrikakis et al. - 1998 - Effect of Strain on the Reactivity of Metal Surfac.pdf:application/pdf} | |
| } | |
| @article{roduner_understanding_2014, | |
| title = {Understanding catalysis}, | |
| volume = {43}, | |
| issn = {1460-4744}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2014/cs/c4cs00210e}, | |
| doi = {10.1039/C4CS00210E}, | |
| abstract = {The large majority of chemical compounds underwent at least one catalytic step during synthesis. While it is common knowledge that catalysts enhance reaction rates by lowering the activation energy it is often obscure how catalysts achieve this. This tutorial review explains some fundamental principles of catalysis and how the mechanisms are studied. The dissociation of formic acid into H2 and CO2 serves to demonstrate how a water molecule can open a new reaction path at lower energy, how immersion in liquid water can influence the charge distribution and energetics, and how catalysis at metal surfaces differs from that in the gas phase. The reversibility of catalytic reactions, the influence of an adsorption pre-equilibrium and the compensating effects of adsorption entropy and enthalpy on the Arrhenius parameters are discussed. It is shown that flexibility around the catalytic centre and residual substrate dynamics on the surface affect these parameters. Sabatier's principle of optimum substrate adsorption, shape selectivity in the pores of molecular sieves and the polarisation effect at the metal–support interface are explained. Finally, it is shown that the application of a bias voltage in electrochemistry offers an additional parameter to promote or inhibit a reaction.}, | |
| language = {en}, | |
| number = {24}, | |
| urldate = {2016-02-28}, | |
| journal = {Chemical Society Reviews}, | |
| author = {Roduner, Emil}, | |
| month = nov, | |
| year = {2014}, | |
| pages = {8226--8239}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JGR9UQG4/Roduner - 2014 - Understanding catalysis.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MSDQ4GXB/C4CS00210E.html:text/html} | |
| } | |
| @article{mortensen_theoretical_1998-1, | |
| title = {A theoretical study of adsorbate–adsorbate interactions on {Ru}(0001)}, | |
| volume = {414}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602898003112}, | |
| doi = {10.1016/S0039-6028(98)00311-2}, | |
| abstract = {Using density functional theory we study the effect of pre-adsorbed atoms on the dissociation of N2 and the adsorption of N, N2, and CO on Ru(0001). We have done calculations for pre-adsorbed Na, Cs, and S, and find that alkali atoms adsorbed close to a dissociating N2 molecule will lower the barrier for dissociation, whereas S will increase it. The interaction with alkali atoms is mainly of an electrostatic nature. The poisoning by S is due to two kinds of repulsive interactions: a Pauli repulsion and a reduced covalent bond strength between the adsorbate and the surface d-electrons. In order to investigate these different interactions in more detail, we look at three different species (N atoms, and terminally bonded N2 and CO) and use them as probes to study their interaction with two modifier atoms (Na and S). The two modifier atoms have very different properties, which allows us to decouple the different types of interactions. Adsorbed Na induces large electrostatic fields, which S does not, and S interacts strongly with Ru(4d) states and broadens and shifts the d band, which Na does not do.}, | |
| number = {3}, | |
| urldate = {2015-01-19}, | |
| journal = {Surface Science}, | |
| author = {Mortensen, J. J and Hammer, B and Nørskov, J. K}, | |
| month = sep, | |
| year = {1998}, | |
| keywords = {Alkali metals, Chemisorption, Density functional calculations, Nitrogen, ruthenium}, | |
| pages = {315--329} | |
| } | |
| @article{tuckerman_liouville-operator_2006, | |
| title = {A {Liouville}-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble}, | |
| volume = {39}, | |
| issn = {0305-4470}, | |
| url = {http://iopscience.iop.org/0305-4470/39/19/S18}, | |
| doi = {10.1088/0305-4470/39/19/S18}, | |
| number = {19}, | |
| urldate = {2010-07-19}, | |
| journal = {Journal of Physics A: Mathematical and General}, | |
| author = {Tuckerman, Mark E and Alejandre, José and López-Rendón, Roberto and Jochim, Andrea L and Martyna, Glenn J}, | |
| month = may, | |
| year = {2006}, | |
| pages = {5629--5651} | |
| } | |
| @article{ramachandran_mayavi:_2011, | |
| title = {Mayavi: 3D {Visualization} of {Scientific} {Data}}, | |
| volume = {13}, | |
| issn = {1521-9615}, | |
| shorttitle = {Mayavi}, | |
| doi = {10.1109/MCSE.2011.35}, | |
| abstract = {Mayavi is a general purpose, open source 3D scientific visualization package that is tightly integrated with the rich ecosystem of Python scientific packages. Mayavi provides a continuum of tools for developing scientific applications, ranging from interactive and script-based data visualization in Python to full-blown custom end-user applications.}, | |
| number = {2}, | |
| journal = {Computing in Science Engineering}, | |
| author = {Ramachandran, P. and Varoquaux, G.}, | |
| year = {2011}, | |
| keywords = {3D scientific data visualization, data visualisation, Data visualization, Image color analysis, Mayavi, natural sciences computing, open source 3D scientific visualization package, public domain software, Python, Python scientific packages, Science - general, Scientific computing, software engineering, Three dimensional displays, Visualization}, | |
| pages = {40--51} | |
| } | |
| @article{crehuet_implementation_2005, | |
| title = {An implementation of the nudged elastic band algorithm and application to the reaction mechanism of {HGXPRTase} from {Plasmodium} falciparum}, | |
| volume = {24}, | |
| issn = {1093-3263}, | |
| shorttitle = {Biomolecular {Recognition} and {Reactivity} {Special} {Issue} in honour of the contributions of {Professor} {Ian} {Hillier}}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S109332630500029X}, | |
| doi = {10.1016/j.jmgm.2005.05.003}, | |
| abstract = {The understanding of transition processes, such as chemical reactions, is a central topic in theoretical molecular science. A common approach for investigating such processes is to calculate paths between reactant and product structures that are representative of the transition. Many approaches have been proposed to determine such paths but, in this paper, we examine the nudged elastic band algorithm which was recently introduced by Jónsson and co-workers and has been used to study a wide range of transition problems. We describe our implementation of the method in the simulation program Dynamo and some modifications to the original algorithm that we found improve its efficiency. The use of the method is illustrated by an application to the reaction mechanism of the enzyme hypoxanthine-guanine-xanthine phosphoribosyltransferase from Plasmodium falciparum.}, | |
| number = {2}, | |
| urldate = {2013-04-22}, | |
| journal = {Journal of Molecular Graphics and Modelling}, | |
| author = {Crehuet, Ramon and Thomas, Aline and Field, Martin J.}, | |
| month = oct, | |
| year = {2005}, | |
| keywords = {Dynamo program, Enzymatic reactions, Hybrid QM/MM potentials, Nudged elastic band algorithm, Reaction paths}, | |
| pages = {102--110} | |
| } | |
| @article{sebastian_ab-initio_2003, | |
| title = {{AB}-{INITIO} {CALCULATIONS} {OF} {NMR} {PARAMETERS} {IN} {CONDENSED} {PHASES}.}, | |
| volume = {17}, | |
| issn = {02179849}, | |
| url = {http://search.ebscohost.com/login.aspx?direct=true&db=aph&AN=11502308&site=ehost-live}, | |
| doi = {Article}, | |
| abstract = {We review the development of electronic structure methods for the calculation of nuclear magnetic resonance (NMR) properties in condensed matter over the last years. The key element is the extension of well-established approaches for the calculation of magnetic linear response to extended systems which are described under periodic boundary conditions. So far, two implementations have emerged which enable the calculation of NMR parameters within density functional theory in a pseudopotential plane wave scheme. We present the theoretical basis of the methods, further recent developments and a variety of selected applications. These applications are accompanied by comparisons with solid-state NMR experiments, exhibiting the strong impact of the symbiotic combination of high-level ab-initio calculations with experimental research. [ABSTRACT FROM AUTHOR]}, | |
| number = {25}, | |
| urldate = {2010-07-21}, | |
| journal = {Modern Physics Letters B}, | |
| author = {Sebastian, Daniel}, | |
| month = oct, | |
| year = {2003}, | |
| keywords = {CONDENSED matter, condensed matter systems, Density functional theory (DFT), electronic structure calculations, MAGNETIC resonance imaging, NMR chemical shift calculations, nuclear magnetic resonance spectroscopy, Periodic boundary conditions, pseudopotential plane wave calculations}, | |
| pages = {1301}, | |
| annote = {Accession Number: 11502308; Sebastian, Daniel 1; Email Address: sebastia@mpip-mainz.mpg.de; Affiliation: 1: Max Planck Institute for Polymer Research, Ackermannweg, Mainz, Germany; Source Info: 10/30/2003, Vol. 17 Issue 25, p1301; Subject Term: MAGNETIC resonance imaging; Subject Term: CONDENSED matter; Author-Supplied Keyword: condensed matter systems; Author-Supplied Keyword: Density Functional Theory (DFT); Author-Supplied Keyword: electronic structure calculations; Author-Supplied Keyword: NMR chemical shift calculations; Author-Supplied Keyword: nuclear magnetic resonance spectroscopy; Author-Supplied Keyword: periodic boundary conditions; Author-Supplied Keyword: pseudopotential plane wave calculations; NAICS/Industry Codes: 621512 Diagnostic Imaging Centers; Number of Pages: 19p; Document Type: Article}, | |
| annote = {Copyright of Modern Physics Letters B is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)} | |
| } | |
| @incollection{jonsson_nudged_385-1, | |
| title = {Nudged {Elastic} {Band} {Method} for {Finding} {Minimum} {Energy} {Paths} of {Transitions}}, | |
| abstract = {Contents 1 -- Introduction 389 2 -- Chain-of-states methods 391 3 -- The NEB method 394 4 -- Implementation of the NEB method 396 5 -- Application to an adatom hop on a surface 397 6 -- What happens if the springs are skipped? 399 7 -- An object function for NEB 400 8 -- Summary 402 A The two-dimensional test problems 403 A.1 Model I: LEPS potential . . . . . . . . . . . . . . . . . . . . . . . . . . . . 403 A.2 Model II: LEPS + Harmonic oscillator potential . . . . . . . . . . . . . . 403 NUDGED ELASTIC BAND METHOD 389 1. -- Introduction A common and important problem in theoretical chemistry and in condensed matter physics is the identification of a lowest energy path for a rearrangement of a group of atoms from one stable configuration to another. Such a path is often referred to as the `minimum energy path' (MEP). It is frequently used to define a `reaction coordinate' [1] for transitions, suc}, | |
| booktitle = {Classical and {Quantum} {Dynamics} in {Condensed} {Phase} {Simulations}}, | |
| publisher = {World Scientific}, | |
| author = {Jónsson, Hannes and Mills, Greg and Jacobsen, Karsten W.}, | |
| year = {385} | |
| } | |
| @book{kolasinski_surface_2008, | |
| title = {Surface {Science}: {Foundations} of {Catalysis} and {Nanoscience}}, | |
| isbn = {978-0-470-99781-9}, | |
| shorttitle = {Surface {Science}}, | |
| abstract = {Surface chemistry is an essential and developing area of physical chemistry and one that has become increasingly interdisciplinary. The Second Edition of Surface Science: Foundations of Catalysis and Nanoscience has been fully revised and updated to reflect all the latest developments in the field and now includes an extensive discussion about nanoparticle growth and the quantum confinement effects in nanoscale systems. Two new chapters have been added and discuss The Liquid/Solid Interface and Non-Thermal Reactions, and Photon and Electron Stimulated Chemistry and Atom Manipulation. There are now many more worked examples included throughout to help students develop their problem-solving skills.}, | |
| language = {en}, | |
| publisher = {John Wiley \& Sons}, | |
| author = {Kolasinski, Kurt W.}, | |
| month = apr, | |
| year = {2008}, | |
| keywords = {Science / Chemistry / Physical \& Theoretical} | |
| } | |
| @article{li_investigation_2013, | |
| title = {Investigation of {Catalytic} {Finite}-{Size}-{Effects} of {Platinum} {Metal} {Clusters}}, | |
| volume = {4}, | |
| issn = {1948-7185}, | |
| url = {http://dx.doi.org/10.1021/jz3018286}, | |
| doi = {10.1021/jz3018286}, | |
| abstract = {In this paper, we use density functional theory (DFT) calculations on highly parallel computing resources to study size-dependent changes in the chemical and electronic properties of platinum (Pt) for a number of fixed freestanding clusters ranging from 13 to 1415 atoms, or 0.7?3.5 nm in diameter. We find that the surface catalytic properties of the clusters converge to the single crystal limit for clusters with as few as 147 atoms (1.6 nm). Recently published results for gold (Au) clusters showed analogous convergence with size. However, this convergence happened at larger sizes, because the Au d-states do not contribute to the density of states around the Fermi-level, and the observed level fluctuations were not significantly damped until the cluster reached ca. 560 atoms (2.7 nm) in size.}, | |
| number = {1}, | |
| urldate = {2015-08-26}, | |
| journal = {The Journal of Physical Chemistry Letters}, | |
| author = {Li, Lin and Larsen, Ask H. and Romero, Nichols A. and Morozov, Vitali A. and Glinsvad, Christian and Abild-Pedersen, Frank and Greeley, Jeff and Jacobsen, Karsten W. and Nørskov, Jens K.}, | |
| month = jan, | |
| year = {2013}, | |
| pages = {222--226}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/P9KC5RQW/Li et al. - 2013 - Investigation of Catalytic Finite-Size-Effects of .pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UWDSFTNA/jz3018286.html:text/html} | |
| } | |
| @book{kohanoff_electronic_2006-1, | |
| title = {Electronic {Structure} {Calculations} for {Solids} and {Molecules}: {Theory} and {Computational} {Methods}}, | |
| isbn = {0-521-81591-6}, | |
| shorttitle = {Electronic {Structure} {Calculations} for {Solids} and {Molecules}}, | |
| publisher = {Cambridge University Press}, | |
| author = {Kohanoff, Jorge}, | |
| month = jun, | |
| year = {2006} | |
| } | |
| @article{bahn_object-oriented_2002, | |
| title = {An {Object}-{Oriented} {Scripting} {Interface} to a {Legacy} {Electronic} {Structure} {Code}}, | |
| volume = {4}, | |
| issn = {1521-9615}, | |
| abstract = {The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level and flexible handle on the code without rewriting the underlying number-crunching code. They discuss design issues with respect to object reuse and extendibility as well as the advantages of homogeneous interfaces to multiple codes. The concrete implementation is illustrated in a class diagram and the use of the interface is demonstrated by calculations for a gold nanowire.}, | |
| number = {3}, | |
| journal = {Computing in Science and Engineering}, | |
| author = {Bahn, Sune R. and Jacobsen, Karsten W.}, | |
| year = {2002}, | |
| keywords = {code, programming languages}, | |
| pages = {56--66}, | |
| annote = {Complete PDF document was either not available or accessible. Please make sure you're logged in to the digital library to retrieve the complete PDF document.}, | |
| file = {An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/E7GU7XN3/5992.html:text/html} | |
| } | |
| @article{gong_general_2004, | |
| title = {General {Insight} into {CO} {Oxidation}: {A} {Density} {Functional} {Theory} {Study} of the {Reaction} {Mechanism} on {Platinum} {Oxides}}, | |
| volume = {93}, | |
| shorttitle = {General {Insight} into {CO} {Oxidation}}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.93.106104}, | |
| doi = {10.1103/PhysRevLett.93.106104}, | |
| abstract = {CO oxidation on PtO2(110) has been studied using density functional theory calculations. Four possible reaction mechanisms were investigated and the most feasible one is the following: (i) the O at the bridge site of PtO2(110) reacts with CO on the coordinatively unsaturated site (CUS) with a negligible barrier; (ii) O2 adsorbs on the bridge site and then interacts with CO on the CUS to form an OO-CO complex; (iii) the bond of O-OCO breaks to produce CO2 with a small barrier (0.01 eV). The CO oxidation mechanisms on metals and metal oxides are rationalized by a simple model: The O-surface bonding determines the reactivity on surfaces; it also determines whether the atomic or molecular mechanism is preferred. The reactivity on metal oxides is further found to be related to the 3rd ionization energy of the metal atom.}, | |
| number = {10}, | |
| urldate = {2011-06-01}, | |
| journal = {Physical Review Letters}, | |
| author = {Gong, Xue-Qing and Raval, R. and Hu, P.}, | |
| year = {2004}, | |
| pages = {106104}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/G9Z6IMGM/Gong et al. - 2004 - General Insight into CO Oxidation A Density Funct.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UWNZWUHV/e106104.html:text/html} | |
| } | |
| @article{matera_evidence_2015-1, | |
| title = {Evidence for the {Active} {Phase} of {Heterogeneous} {Catalysts} through {In} {Situ} {Reaction} {Product} {Imaging} and {Multiscale} {Modeling}}, | |
| volume = {5}, | |
| url = {http://dx.doi.org/10.1021/acscatal.5b00858}, | |
| doi = {10.1021/acscatal.5b00858}, | |
| abstract = {We use multiscale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating density functional theory-based kinetic Monte Carlo simulations of the active catalyst into fluid-dynamical simulations of the mass transport inside the reactor chamber, we calculate the reaction product concentration directly above the catalyst surface. Comparing corresponding data calculated for different surface models against the measured LIF signals, we can discriminate the one that predominantly actuates the experimentally measured catalytic activity. For the probed CO oxidation reaction conditions, the experimental activity is due to pristine Pd(100) possibly coexisting with other (oxidic) domains on the surface.}, | |
| number = {8}, | |
| urldate = {2015-08-31}, | |
| journal = {ACS Catalysis}, | |
| author = {Matera, S. and Blomberg, S. and Hoffmann, M. J. and Zetterberg, J. and Gustafson, J. and Lundgren, E. and Reuter, K.}, | |
| month = aug, | |
| year = {2015}, | |
| pages = {4514--4518}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IDINZF5T/Matera et al. - 2015 - Evidence for the Active Phase of Heterogeneous Cat.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/N43FAT9B/acscatal.html:text/html} | |
| } | |
| @article{zhang_density-functional_2006, | |
| title = {Density-functional theory investigation of oxygen adsorption at {Pd}(11N) vicinal surfaces ({N}=3,5,7) : {Influence} of neighboring steps}, | |
| volume = {74}, | |
| shorttitle = {Density-functional theory investigation of oxygen adsorption at {Pd}(11N) vicinal surfaces ({N}=3,5,7)}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.74.125414}, | |
| doi = {10.1103/PhysRevB.74.125414}, | |
| abstract = {We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N=3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be predominantly governed by the local coordination at the adsorption site. This leads to very similar bonding properties at the threefold step sites of all three vicinal surfaces, while the binding at the central fourfold hollow site in the four atomic row terrace of Pd(117) is already very little disturbed by the presence of the neighboring steps.}, | |
| number = {12}, | |
| urldate = {2011-05-09}, | |
| journal = {Physical Review B}, | |
| author = {Zhang, Yongsheng and Rogal, Jutta and Reuter, Karsten}, | |
| year = {2006}, | |
| pages = {125414}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RRA38T8T/Zhang et al. - 2006 - Density-functional theory investigation of oxygen .pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4AJWNB69/e125414.html:text/html} | |
| } | |
| @article{rostrupnielsen_fuels_2004, | |
| title = {Fuels and {Energy} for the {Future}: {The} {Role} of {Catalysis}}, | |
| volume = {46}, | |
| issn = {0161-4940}, | |
| shorttitle = {Fuels and {Energy} for the {Future}}, | |
| url = {http://dx.doi.org/10.1081/CR-200036716}, | |
| doi = {10.1081/CR-200036716}, | |
| abstract = {There are many reasons to decrease the dependency on oil and to increase the use of other energy sources than fossil fuels. The wish for energy security is balanced by a wish for sustainable growth. Catalysis plays an important role in creating new routes and flexibility in the network of energy sources, energy carriers, and energy conversion. The process technologies resemble those applied in the large scale manufacture of commodities. This is illustrated by examples from refinery fuels, synfuels, and hydrogen and the future role of fossil fuels is discussed.}, | |
| number = {3-4}, | |
| urldate = {2015-11-05}, | |
| journal = {Catalysis Reviews}, | |
| author = {Rostrup‐Nielsen, Jens R.}, | |
| month = dec, | |
| year = {2004}, | |
| pages = {247--270}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EBM5NKBH/CR-200036716.html:text/html} | |
| } | |
| @article{orent_leed_1982, | |
| title = {{LEED} and {ELS} study of the initial oxidation of {Pd}(100)}, | |
| volume = {115}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602882904125}, | |
| doi = {10.1016/0039-6028(82)90412-5}, | |
| abstract = {Oxygen-Pd(100) interactions were studied by means of LEED, AES and ELS to characterize the initial oxidation and elucidate the relationship between surface-oxide reconstructions and bulk oxidation. Five oxygen-related LEED patterns were identified and classified into three types. First, the chemisorption structures included the usual p(2 × 2) which was replaced by a c(2 × 2) upon increased exposure to oxygen at room temperature. Second, surface-oxide reconstructions included a p(5 × 5) which formed above 200°C and which was replaced by a (√5 × √5) R27° above 300°. These two structures are attributed to PdO(110) and PdO(001) coincidence lattices, respectively. Above approximately 500°C the oxygen was removed due to thermal desorption and possibly absorption, but a multilayer oxide, distinct from PdO, could form upon oxygen exposure above 800°C. The ELS study indicated that this last species had significantly different electronic properties than that of the other structures. It is quite plausibly a Si-stabilized oxide as has been suggested recently by Niehus and Comsa for the Pt-oxygen system.}, | |
| number = {2}, | |
| urldate = {2012-01-05}, | |
| journal = {Surface Science}, | |
| author = {Orent, T.W. and Bader, S.D.}, | |
| month = mar, | |
| year = {1982}, | |
| pages = {323--334}, | |
| annote = {oxygen on palladium sticking coefficient = 1}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FA7AGTPR/Orent and Bader - 1982 - LEED and ELS study of the initial oxidation of Pd(.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/F692AVFW/Orent and Bader - 1982 - LEED and ELS study of the initial oxidation of Pd(:} | |
| } | |
| @article{bitzek_structural_2006, | |
| title = {Structural {Relaxation} {Made} {Simple}}, | |
| volume = {97}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.97.170201}, | |
| doi = {10.1103/PhysRevLett.97.170201}, | |
| abstract = {We introduce a simple local atomic structure optimization algorithm which is significantly faster than standard implementations of the conjugate gradient method and often competitive with more sophisticated quasi-Newton schemes typically used in ab initio calculations. It is based on conventional molecular dynamics with additional velocity modifications and adaptive time steps. The surprising efficiency and especially the robustness and versatility of the method is illustrated using a variety of test cases from nanoscience, solid state physics, materials research, and biochemistry.}, | |
| number = {17}, | |
| urldate = {2011-08-17}, | |
| journal = {Physical Review Letters}, | |
| author = {Bitzek, Erik and Koskinen, Pekka and Gähler, Franz and Moseler, Michael and Gumbsch, Peter}, | |
| month = oct, | |
| year = {2006}, | |
| pages = {170201}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/F5M2BW3H/Bitzek et al. - 2006 - Structural Relaxation Made Simple.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UBIN4A4M/e170201.html:text/html} | |
| } | |
| @article{xu_pd_2006, | |
| title = {Pd diffusion on {MgO}(1 0 0): {The} role of defects and small cluster mobility}, | |
| volume = {600}, | |
| issn = {0039-6028}, | |
| shorttitle = {Pd diffusion on {MgO}(1 0 0)}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602806001099}, | |
| doi = {10.1016/j.susc.2006.01.034}, | |
| abstract = {Density functional theory is used to explore the energy landscape of Pd atoms adsorbed on the terrace of MgO(1 0 0) and at oxygen vacancy sites. Saddle point finding methods reveal that small Pd clusters diffuse on the terrace in interesting ways. The monomer and dimer diffuse via single atom hops between oxygen sites with barriers of 0.34 eV and 0.43 eV respectively. The trimer and tetramer, however, form 3D clusters by overcoming a 2D–3D transition barrier of less than 60 meV. The trimer diffuses along the surface either by a walking or flipping motion, with comparable barriers of ca. 0.5 eV. The tetramer rolls along the terrace with a lower barrier of 0.42 eV. Soft rotational modes at the saddle point lead to an anomalously high prefactor of 1.3 × 1014 s−1 for tetramer diffusion. This prefactor is two order of magnitude higher than for monomer diffusion, making the tetramer the fastest diffusing species on the terrace at all temperatures for which diffusion is active (above 200 K). Neutral oxygen vacancy sites are found to bind Pd monomers with a 2.63 eV stronger binding energy than the terrace. A second Pd atom, however, binds to this trapped monomer with a smaller energy of 0.56 eV, so that dimers at defects dissociate on a time scale of milliseconds at room temperature. Larger clusters bind more strongly at defects. Trimers and tetramers dissociate from monomer-bound-defects at elevated temperatures of ca. 600 K. These species are also mobile on the terrace, suggesting they are important for the ripening observed at ⩾600 K during Pd vapor deposition on MgO(1 0 0) by Haas et al. [G. Haas, A. Menck, H. Brune, J.V. Barth, J.A. Venables, K. Kern, Phys. Rev. B 61 (2000) 11105].}, | |
| number = {6}, | |
| urldate = {2013-08-29}, | |
| journal = {Surface Science}, | |
| author = {Xu, Lijun and Henkelman, Graeme and Campbell, Charles T. and Jónsson, Hannes}, | |
| month = mar, | |
| year = {2006}, | |
| keywords = {Density functional calculation, Magnesium oxide, Models of surface kinetics, Palladium}, | |
| pages = {1351--1362} | |
| } | |
| @article{bocquet_density_2005, | |
| title = {A density functional theory study of adsorbate-induced work function change and binding energy: {Olefins} on {Ag}(111)}, | |
| volume = {103}, | |
| issn = {0026-8976}, | |
| shorttitle = {A density functional theory study of adsorbate-induced work function change and binding energy}, | |
| url = {http://dx.doi.org/10.1080/00268970412331333609}, | |
| doi = {10.1080/00268970412331333609}, | |
| abstract = {The change of work function of the Ag (111) surface induced by the physisorption of ethylene and its derivatives, vinyl chloride and butadiene, is examined with density functional theory (DFT) calculations employing a generalized gradient approximation for the exchange correlation functional. It is found that the calculations can generate optimized adsorption structures in agreement with experiment, although as expected the calculation does not compute the small binding energies accurately. This DFT approach, however, predicts the work function change induced by adsorption reasonably well. Since there appears an empirical correlation between the measured adsorption energy and the calculated work function change for the studied olefins that can be justified by molecular orbital interactions, the work function changes computed within DFT may be used as a relative calibration for binding energies in physisorbed systems.}, | |
| number = {6-8}, | |
| urldate = {2015-05-15}, | |
| journal = {Molecular Physics}, | |
| author = {Bocquet, M.-L. and Rappe, A. M. and *, H.-L. Dai}, | |
| month = mar, | |
| year = {2005}, | |
| pages = {883--890} | |
| } | |
| @phdthesis{christian_carbogno_non-adiabatic_2009, | |
| address = {Ulm}, | |
| title = {Non-adiabatic effects in the dissociative adsorption of {O}2 on aluminum (111) surfaces}, | |
| url = {vts.uni-ulm.de/query/longview.meta.asp?document_id=7018}, | |
| school = {Universität Ulm. Fakultät für Naturwissenschaften}, | |
| author = {{Christian Carbogno}}, | |
| year = {2009} | |
| } | |
| @article{standing_efficient_2015, | |
| title = {Efficient water reduction with gallium phosphide nanowires}, | |
| volume = {6}, | |
| copyright = {© 2015 Nature Publishing Group, a division of Macmillan Publishers Limited. All Rights Reserved.}, | |
| url = {http://www.nature.com/ncomms/2015/150717/ncomms8824/full/ncomms8824.html}, | |
| doi = {10.1038/ncomms8824}, | |
| abstract = {Photoelectrochemical hydrogen production from solar energy and water offers a clean and sustainable fuel option for the future. Planar III/V material systems have shown the highest efficiencies, but are expensive. By moving to the nanowire regime the demand on material quantity is reduced, and new materials can be uncovered, such as wurtzite gallium phosphide, featuring a direct bandgap. This is one of the few materials combining large solar light absorption and (close to) ideal band-edge positions for full water splitting. Here we report the photoelectrochemical reduction of water, on a p-type wurtzite gallium phosphide nanowire photocathode. By modifying geometry to reduce electrical resistance and enhance optical absorption, and modifying the surface with a multistep platinum deposition, high current densities and open circuit potentials were achieved. Our results demonstrate the capabilities of this material, even when used in such low quantities, as in nanowires.}, | |
| language = {en}, | |
| urldate = {2015-08-20}, | |
| journal = {Nature Communications}, | |
| author = {Standing, Anthony and Assali, Simone and Gao, Lu and Verheijen, Marcel A. and van Dam, Dick and Cui, Yingchao and Notten, Peter H. L. and Haverkort, Jos E. M. and Bakkers, Erik P. A. M.}, | |
| month = jul, | |
| year = {2015}, | |
| keywords = {Catalysis, Chemical sciences, Nanotechnology}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KDAKUJ4C/Standing et al. - 2015 - Efficient water reduction with gallium phosphide n.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/P3SKCKBR/ncomms8824.html:text/html} | |
| } | |
| @article{feibelman_theory_1989, | |
| title = {Theory of {Adsorbate} {Interactions}}, | |
| volume = {40}, | |
| url = {http://dx.doi.org/10.1146/annurev.pc.40.100189.001401}, | |
| doi = {10.1146/annurev.pc.40.100189.001401}, | |
| number = {1}, | |
| urldate = {2015-06-23}, | |
| journal = {Annual Review of Physical Chemistry}, | |
| author = {Feibelman, P J}, | |
| year = {1989}, | |
| pages = {261--290} | |
| } | |
| @article{bansode_impact_2013, | |
| title = {Impact of {K} and {Ba} promoters on {CO}2 hydrogenation over {Cu}/{Al}2O3 catalysts at high pressure}, | |
| volume = {3}, | |
| issn = {2044-4761}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2013/cy/c2cy20604h}, | |
| doi = {10.1039/C2CY20604H}, | |
| abstract = {CO2 hydrogenation over K and Ba promoted Cu/Al2O3 catalyst was systematically investigated to study the promoter effects in a wide range of pressure conditions. The catalysts prepared by the impregnation method were characterized by XRD, physisorption, N2O-pulse chemisorption, H2-TPR, and CO2-TPD techniques. The catalytic performance was evaluated using a fixed-bed microreactor for a pressure and temperature range of 0.40–36 MPa and 443–553 K. The influence of promoters on the formation of surface species present during the reaction was examined by in situ DRIFTS. As expected from thermodynamics, high pressure and low temperature are the favourable conditions to achieve high selectivity to methanol over the Cu/Al2O3 catalyst. Improved reaction performance towards methanol synthesis and reverse water-gas shift (RWGS) reaction was observed for the Ba and K promoted Cu/Al2O3 catalysts, respectively. Notably, with the Ba promotion the selectivity to methanol was enhanced to 62.2\% compared to 46.6\% of the unpromoted Cu/Al2O3 catalyst at 10 MPa and 473 K at the expense of a lowered CO2 conversion. In contrast, the K promoted catalyst exhibited high selectivity to CO (95.8\%) under the same reaction conditions. Formation of dimethyl ether, significant over the unpromoted Cu/Al2O3 catalyst at 0.4–10 MPa, was strongly suppressed at 36 MPa. Ba and K promoters effectively suppressed the formation of dimethyl ether under all examined pressure conditions by weakening the acidity of the alumina support. The strong promotional effects of K was explained by the predominant coverage of both Cu and alumina surface sites, creating specific active sites stabilizing surface intermediate species and preferring the RWGS pathway. On the contrary, the Ba promoter covers the alumina surface exclusively and renders Cu accessible and more easily reducible, promoting methanol synthesis. The effects of promoters on the catalytic performance were found to be valid at low and at elevated pressures.}, | |
| language = {en}, | |
| number = {3}, | |
| urldate = {2015-08-31}, | |
| journal = {Catalysis Science \& Technology}, | |
| author = {Bansode, Atul and Tidona, Bruno and Rohr, Philipp Rudolf von and Urakawa, Atsushi}, | |
| month = feb, | |
| year = {2013}, | |
| pages = {767--778}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4NDJNS84/Bansode et al. - 2013 - Impact of K and Ba promoters on CO2 hydrogenation .pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7XGUANUJ/C2CY20604H.html:text/html} | |
| } | |
| @article{van_santen_mechanism_2013, | |
| title = {Mechanism and microkinetics of the {Fischer}–{Tropsch} reaction}, | |
| volume = {15}, | |
| issn = {1463-9076, 1463-9084}, | |
| url = {http://xlink.rsc.org/?DOI=c3cp52506f}, | |
| doi = {10.1039/c3cp52506f}, | |
| number = {40}, | |
| urldate = {2013-11-27}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {van Santen, R. A. and Markvoort, A. J. and Filot, I. A. W. and Ghouri, M. M. and Hensen, E. J. M.}, | |
| year = {2013}, | |
| pages = {17038} | |
| } | |
| @article{banerjee_molecular_2009, | |
| title = {Molecular dynamics simulations of glycine crystal-solution interface}, | |
| volume = {131}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v131/i18/p184705/s1&Agg=doi}, | |
| doi = {10.1063/1.3258650}, | |
| number = {18}, | |
| urldate = {2010-11-19}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Banerjee, Soumik and Briesen, Heiko}, | |
| year = {2009}, | |
| pages = {184705} | |
| } | |
| @article{klikovits_step-orientation-dependent_2008, | |
| title = {Step-{Orientation}-{Dependent} {Oxidation}: {From} 1D to 2D {Oxides}}, | |
| volume = {101}, | |
| shorttitle = {Step-{Orientation}-{Dependent} {Oxidation}}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.101.266104}, | |
| doi = {10.1103/PhysRevLett.101.266104}, | |
| abstract = {Using scanning tunneling microscopy and density functional theory, we have studied the initial oxidation of Rh(111) surfaces with two types of straight steps, having \{100\} and \{111\} microfacets. The one-dimensional (1D) oxide initially formed at the steps acts as a barrier impeding formation of the 2D oxide on the (111) terrace behind it. We demonstrate that the details of the structure of the 1D oxide govern the rate of 2D oxidation and discuss implications for oxidation of nanoparticles.}, | |
| number = {26}, | |
| urldate = {2012-09-19}, | |
| journal = {Physical Review Letters}, | |
| author = {Klikovits, J. and Schmid, M. and Merte, L. R. and Varga, P. and Westerström, R. and Resta, A. and Andersen, J. N. and Gustafson, J. and Mikkelsen, A. and Lundgren, E. and Mittendorfer, F. and Kresse, G.}, | |
| month = dec, | |
| year = {2008}, | |
| pages = {266104} | |
| } | |
| @misc{taoufek_[pw_forum]_2013, | |
| title = {[{Pw}\_forum] pp.x input}, | |
| url = {http://qe-forge.org/pipermail/pw_forum/2013-October/102337.html}, | |
| urldate = {2015-01-25}, | |
| author = {Taoufek, Sakhrawi}, | |
| month = oct, | |
| year = {2013} | |
| } | |
| @article{jelic_density_2009, | |
| title = {Density functional theory examination of {Pd}(111) and {Pd}(100) under {NO} oxidation conditions}, | |
| volume = {79}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.79.125410}, | |
| doi = {10.1103/PhysRevB.79.125410}, | |
| abstract = {We have used density functional theory calculations combined with a thermodynamic analysis to investigate the composition and structure of Pd(100) and Pd(111) surfaces for NO oxidation over a wide range of temperatures and pressures. Results indicate that unlike the case for CO oxidation, the bulk oxide is the thermodynamically favored phase over large regions in the phase diagram for both surfaces of palladium. At the conditions for NO oxidation in the NOx storage reduction cycle, the surface is expected to be the clean PdO(101) surface, although kinetic limitations may exist.}, | |
| number = {12}, | |
| urldate = {2010-12-01}, | |
| journal = {Physical Review B}, | |
| author = {Jelic, Jelena and Meyer, Randall J.}, | |
| month = mar, | |
| year = {2009}, | |
| pages = {125410}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9HRSRCVI/Jelic and Meyer - 2009 - Density functional theory examination of Pd(111) a.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4ZK5RZFT/e125410.html:text/html} | |
| } | |
| @article{tuckerman_understanding_2000, | |
| title = {Understanding {Modern} {Molecular} {Dynamics}: {Techniques} and {Applications}}, | |
| volume = {104}, | |
| shorttitle = {Understanding {Modern} {Molecular} {Dynamics}}, | |
| url = {http://dx.doi.org/10.1021/jp992433y}, | |
| doi = {10.1021/jp992433y}, | |
| number = {2}, | |
| urldate = {2010-07-19}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Tuckerman, Mark E. and Martyna, Glenn J.}, | |
| month = jan, | |
| year = {2000}, | |
| pages = {159--178} | |
| } | |
| @article{cramer_density_2009, | |
| title = {Density functional theory for transition metals and transition metal chemistry}, | |
| volume = {11}, | |
| issn = {1463-9084}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2009/cp/b907148b}, | |
| doi = {10.1039/B907148B}, | |
| abstract = {We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.}, | |
| language = {en}, | |
| number = {46}, | |
| urldate = {2015-03-10}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Cramer, Christopher J. and Truhlar, Donald G.}, | |
| month = nov, | |
| year = {2009}, | |
| pages = {10757--10816}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3CNVBDKH/Cramer and Truhlar - 2009 - Density functional theory for transition metals an.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VBN39KSF/b907148b.html:text/html} | |
| } | |
| @article{kim_transition-pathway_2007, | |
| title = {Transition-pathway models of atomic diffusion on fcc metal surfaces. {II}. {Stepped} surfaces}, | |
| volume = {76}, | |
| url = {http://link.aps.org/abstract/PRB/v76/e245408}, | |
| doi = {10.1103/PhysRevB.76.245408}, | |
| number = {24}, | |
| urldate = {2009-08-18}, | |
| journal = {Physical Review B (Condensed Matter and Materials Physics)}, | |
| author = {Kim, Sung Youb and Lee, In-Ho and Jun, Sukky}, | |
| month = dec, | |
| year = {2007}, | |
| keywords = {island structure, metals, molecular dynamics method, Surface diffusion, surface structure}, | |
| pages = {245408--20}, | |
| annote = {Follow-up article on Pd self-diffusion barriers. This time: diffusion along steps. Diffusion along single-layer step is noticeably faster: Diffusion along step over from hollow to hollow over bridge site has a barrier of 0.35eV.} | |
| } | |
| @article{steiger_asap3:_2005, | |
| title = {{ASAP}3: a batch means procedure for steady-state simulation analysis}, | |
| volume = {15}, | |
| issn = {10493301}, | |
| shorttitle = {{ASAP}3}, | |
| url = {http://portal.acm.org/citation.cfm?id=1044322.1044325}, | |
| doi = {10.1145/1044322.1044325}, | |
| number = {1}, | |
| urldate = {2010-11-18}, | |
| journal = {ACM Transactions on Modeling and Computer Simulation}, | |
| author = {Steiger, Natalie M. and Lada, Emily K. and Wilson, James R. and Joines, Jeffrey A. and Alexopoulos, Christos and Goldsman, David}, | |
| month = jan, | |
| year = {2005}, | |
| pages = {39--73}, | |
| file = {ASAP3\: a batch means procedure for steady-state simulation analysis:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8FVPGTHT/citation.html:text/html} | |
| } | |
| @article{gabasch_growth_2006, | |
| title = {Growth and decay of the {Pd}(1 1 1)–{Pd}5O4 surface oxide: {Pressure}-dependent kinetics and structural aspects}, | |
| volume = {600}, | |
| issn = {0039-6028}, | |
| shorttitle = {Growth and decay of the {Pd}(1 1 1)–{Pd}5O4 surface oxide}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602805011520}, | |
| doi = {10.1016/j.susc.2005.09.052}, | |
| abstract = {Growth and decomposition of the Pd5O4 surface oxide on Pd(1 1 1) were studied at sample temperatures between 573 and 683 K and O2 gas pressures between 10−7 and 6 × 10−5 mbar, by means of an effusive O2 beam from a capillary array doser, scanning tunnelling microscopy (STM) and thermal desorption spectrometry (TDS). Exposures beyond the p(2 × 2)O adlayer (saturation coverage 0.25) at 683 K (near thermodynamic equilibrium with respect to Pd5O4 surface oxide formation) lead to incorporation of additional oxygen into the surface. To initiate the incorporation, a critical pressure beyond the thermodynamic stability limit of the surface oxide is required. This thermodynamic stability limit is near 8.9 × 10−6 mbar at 683 K, in good agreement with calculations by density functional theory. A controlled kinetic study was feasible by generating nuclei by only a short O2 pressure pulse and then following further growth kinetics in the lower (10−6 mbar) pressure range. Growth of the surface oxide layer at a lower temperature (573 K) studied by STM is characterized by a high degree of heterogeneity. Among various metastable local structures, a seam of disordered oxide formed at the step edges is a common structural feature characteristic of initial oxide growth. Further oxide nucleation appears to be favoured along the interface between the p(2 × 2)O structure and these disordered seams. Among the intermediate phases one specifically stable phase was detected both during growth and decomposition of the Pd5O4 layer. It is hexagonal with a distance of about 0.62 nm between the protrusions. Its well-ordered form is a ( 67 × 67 ) R 12.2 ° superstructure. Isothermal decay of the Pd5O4 oxide layer at 693 K involves at first a rearrangement into the ( 67 × 67 ) R 12.2 ° structure, indicating its high-temperature stability. This structure can break up into small clusters of uniform size and leaves a free metal surface area covered by a p(2 × 2)O adlayer. The rate of desorption increases autocatalytically with increasing phase boundary metal-oxide. We propose that at close-to-equilibrium conditions (693 K) surface oxide growth and decay occur via this intermediate structure.}, | |
| number = {1}, | |
| urldate = {2013-02-07}, | |
| journal = {Surface Science}, | |
| author = {Gabasch, Harald and Unterberger, Werner and Hayek, Konrad and Klötzer, Bernhard and Kresse, Georg and Klein, Christof and Schmid, Michael and Varga, Peter}, | |
| month = jan, | |
| year = {2006}, | |
| keywords = {Autocatalytic decomposition, Nucleation, Oxidation, Palladium, Phase growth, Scanning tunnelling microscopy, Surface oxide, Thermal desorption spectroscopy}, | |
| pages = {205--218} | |
| } | |
| @article{reske_controlling_2013, | |
| title = {Controlling {Catalytic} {Selectivities} during {CO}2 {Electroreduction} on {Thin} {Cu} {Metal} {Overlayers}}, | |
| volume = {4}, | |
| issn = {1948-7185}, | |
| url = {http://dx.doi.org/10.1021/jz401087q}, | |
| doi = {10.1021/jz401087q}, | |
| abstract = {The catalytic activity and selectivity of the electrochemical CO2 reduction on Cu overlayers with varying atomic-scale thickness on Pt was investigated. Hydrogen, methane, and ethylene were the main products. Beyond an activity improvement with increasing copper layer thickness, we observed that the thickest 15 nm Cu layer behaved bulk-like and resulted in high relative faradaic selectivities for hydrocarbons. With decreasing Cu layer thickness, the formation of methane decreased much faster than that of ethylene. As a result, the relative faradaic selectivity of the technologically useful product ethylene increased sharply. The selectivity ratios between methane and ethylene were independent of electrode potential on a Cu monolayer. A combination of geometric tensile strain effects and electronic effects is believed to control the surface reactivity and product distribution on the copper surfaces. This study highlights the general strategy to tune product distributions on thin metal overlayers.}, | |
| number = {15}, | |
| urldate = {2015-10-06}, | |
| journal = {The Journal of Physical Chemistry Letters}, | |
| author = {Reske, Rulle and Duca, Matteo and Oezaslan, Mehtap and Schouten, Klaas Jan P. and Koper, Marc T. M. and Strasser, Peter}, | |
| month = aug, | |
| year = {2013}, | |
| pages = {2410--2413} | |
| } | |
| @misc{_how_????, | |
| title = {How does a relational database work}, | |
| url = {http://coding-geek.com/how-databases-work/}, | |
| abstract = {An in-depth article that explains how a relational database handles an SQL query and the basic components inside a database.}, | |
| urldate = {2015-08-20}, | |
| journal = {Coding Geek}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DME58VGV/how-databases-work.html:text/html} | |
| } | |
| @article{taylor_theory_1925-1, | |
| title = {A {Theory} of the {Catalytic} {Surface}}, | |
| volume = {108}, | |
| issn = {09501207}, | |
| url = {http://www.jstor.org/stable/94393}, | |
| number = {745}, | |
| urldate = {2010-06-22}, | |
| journal = {Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character}, | |
| author = {Taylor, Hugh Stott}, | |
| month = may, | |
| year = {1925}, | |
| note = {ArticleType: primary\_article / Full publication date: May 1, 1925 / Copyright © 1925 The Royal Society}, | |
| pages = {105--111} | |
| } | |
| @article{bortz_new_1975, | |
| title = {A new algorithm for {Monte} {Carlo} simulation of {Ising} spin systems}, | |
| volume = {17}, | |
| issn = {0021-9991}, | |
| url = {http://www.sciencedirect.com/science/article/B6WHY-4DDR37H-9W/2/c5e217e509b6a99a10c20c683754ce68}, | |
| doi = {10.1016/0021-9991(75)90060-1}, | |
| abstract = {We describe a new algorithm for Monte Carlo simulation of Ising spin systems and present results of a study comparing the speed of the new technique to that of a standard technique applied to a square lattice of 6400 spins evolving via single spin flips. We find that at temperatures T {\textless} Tc, the critical temperature, the new technique is faster than the standard technique, being ten times faster at T = 0.588 Tc. We expect that the new technique will be especially valuable in Monte Carlo simulation of the time evolution of binary alloy systems. The new algorithm is essentially a reorganization of the standard algorithm. It accounts for the a priori probability of changing spins before, rather than after, choosing the spin or spins to change.}, | |
| number = {1}, | |
| urldate = {2010-04-28}, | |
| journal = {Journal of Computational Physics}, | |
| author = {Bortz, A. B. and Kalos, M. H. and Lebowitz, J. L.}, | |
| month = jan, | |
| year = {1975}, | |
| pages = {10--18} | |
| } | |
| @article{march_thomas-fermi_1957, | |
| title = {The {Thomas}-{Fermi} approximation in quantum mechanics}, | |
| volume = {6}, | |
| issn = {0001-8732}, | |
| url = {http://dx.doi.org/10.1080/00018735700101156}, | |
| doi = {10.1080/00018735700101156}, | |
| number = {21}, | |
| urldate = {2014-05-02}, | |
| journal = {Advances in Physics}, | |
| author = {March, N.H.}, | |
| year = {1957}, | |
| pages = {1--101} | |
| } | |
| @article{nielander_taxonomy_2014, | |
| title = {A taxonomy for solar fuels generators}, | |
| volume = {8}, | |
| issn = {1754-5706}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2015/ee/c4ee02251c}, | |
| doi = {10.1039/C4EE02251C}, | |
| abstract = {A number of approaches to solar fuels generation are being developed, each of which has associated advantages and challenges. Many of these solar fuels generators are identified as “photoelectrochemical cells” even though these systems collectively operate based on a suite of fundamentally different physical principles. To facilitate appropriate comparisons between solar fuels generators, as well as to enable concise and consistent identification of the state-of-the-art for designs based on comparable operating principles, we have developed a taxonomy and nomenclature for solar fuels generators based on the source of the asymmetry that separates photogenerated electrons and holes. Three basic device types have been identified: photovoltaic cells, photoelectrochemical cells, and particulate/molecular photocatalysts. We outline the advantages and technological challenges associated with each type, and provide illustrative examples for each approach as well as for hybrid approaches.}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2015-08-11}, | |
| journal = {Energy \& Environmental Science}, | |
| author = {Nielander, Adam C. and Shaner, Matthew R. and Papadantonakis, Kimberly M. and Francis, Sonja A. and Lewis, Nathan S.}, | |
| month = dec, | |
| year = {2014}, | |
| pages = {16--25}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/W4G7D8F2/Nielander et al. - 2014 - A taxonomy for solar fuels generators.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4CQ2PB69/C4EE02251C.html:text/html} | |
| } | |
| @article{blanco-rey_mechanisms_2009, | |
| title = {Mechanisms for {H}2 {Reduction} on the {PdO}\{101\} {Surface} and the {Pd}\{100\}-(√5 × √5){R}27°-{O} {Surface} {Oxide}}, | |
| volume = {113}, | |
| url = {http://dx.doi.org/10.1021/jp904693t}, | |
| doi = {10.1021/jp904693t}, | |
| abstract = {Surface hydroxylation is a major source of poisoning in Pd-based catalysts during CH4 combustion reactions. By means of density functional theory, the reactivity of the PdO\{101\} surface and the Pd\{100\}-(√5 × √5)R27°-O surface oxide toward H2 is examined, as representative surfaces of the catalyst at different oxidation stages. We find that H2 can physisorb molecularly at undercoordinated Pd sites only on the former surface. On the latter surface, charge accumulation exerts a repulsive electrostatic force on H2. Water production on PdO\{101\} can eventually be achieved. The reaction barrier for this process is reduced from 1.94 to 0.69 eV in the presence of neighboring hydroxyls, which contribute to H−H bond destabilization.}, | |
| number = {38}, | |
| urldate = {2010-10-05}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Blanco-Rey, M. and Wales, D. J. and Jenkins, S. J.}, | |
| year = {2009}, | |
| pages = {16757--16765}, | |
| file = {ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FKJWB4ER/jp904693t.html:text/html} | |
| } | |
| @article{sabbe_first-principles_2012, | |
| title = {First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs}, | |
| volume = {2}, | |
| issn = {2044-4753, 2044-4761}, | |
| shorttitle = {First-principles kinetic modeling in heterogeneous catalysis}, | |
| url = {http://pubs.rsc.org.eaccess.ub.tum.de/en/content/articlehtml/2012/cy/c2cy20261a}, | |
| doi = {10.1039/c2cy20261a}, | |
| number = {10}, | |
| urldate = {2013-10-15}, | |
| journal = {Catalysis Science \& Technology}, | |
| author = {Sabbe, Maarten K. and Reyniers, Marie-Françoise and Reuter, Karsten}, | |
| year = {2012}, | |
| pages = {2010} | |
| } | |
| @article{meskine_examination_2009, | |
| title = {Examination of the concept of degree of rate control by first-principles kinetic {Monte} {Carlo} simulations}, | |
| volume = {603}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-4VCH6T7-M/2/13208a32b93e687c21ce6aa40dac7ac7}, | |
| doi = {10.1016/j.susc.2008.08.036}, | |
| abstract = {The conceptual idea of degree of rate control (DRC) approaches is to identify the "rate limiting step" in a complex reaction network by evaluating how the overall rate of product formation changes when a small change is made in one of the kinetic parameters. We examine two definitions of this concept by applying it to first-principles kinetic Monte Carlo simulations of the CO oxidation at RuO2(1 1 0). Instead of studying experimental data we examine simulations, because in them we know the surface structure, reaction mechanism, the rate constants, the coverage of the surface and the turn-over frequency at steady-state. We can test whether the insights provided by the DRC are in agreement with the results of the simulations thus avoiding the uncertainties inherent in a comparison with experiment. We find that the information provided by using the DRC is non-trivial: It could not have been obtained from the knowledge of the reaction mechanism and of the magnitude of the rate constants alone. For the simulations the DRC provides furthermore guidance as to which aspects of the reaction mechanism should be treated accurately and which can be studied by less accurate and more efficient methods. We therefore conclude that a sensitivity analysis based on the DRC is a useful tool for understanding the propagation of errors from the electronic structure calculations to the statistical simulations in first-principles kinetic Monte Carlo simulations.}, | |
| number = {10-12}, | |
| urldate = {2010-04-16}, | |
| journal = {Surface Science}, | |
| author = {Meskine, Hakim and Matera, Sebastian and Scheffler, Matthias and Reuter, Karsten and Metiu, Horia}, | |
| month = jun, | |
| year = {2009}, | |
| keywords = {Degree of rate control, First-principles kinetic Monte Carlo, Microkinetics, Sensitivity analysis}, | |
| pages = {1724--1730}, | |
| annote = {Hakims paper on sensitivity-analysis} | |
| } | |
| @article{hansen_first-principles-based_2000, | |
| title = {First-principles-based {Monte} {Carlo} methodology applied to {O}/{Rh}(100)}, | |
| volume = {464}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602800005987}, | |
| doi = {10.1016/S0039-6028(00)00598-7}, | |
| abstract = {A kinetic Monte Carlo algorithm was developed to simulate the temperature-programmed desorption of oxygen on Rh(100). The interactions between surface oxygen atoms were derived by a bond order conservation (BOC) model that was parameterized from a database of ab-initio density functional quantum chemical results. The intrinsic activation barriers and heats of adsorption were taken from the DFT-calculated database. The effect of coverage on these intrinsic parameters was calculated internal to the simulation at each site throughout the simulation using the modified BOC model. The Monte Carlo simulation was subsequently used to follow the coverage-dependent desorption kinetics for O/Rh(100). The simulated temperature-programmed desorption peaks of 820, 925, and 1250 K compare favorably with experimental peak temperatures at 810, 920, and 1200 K. Below 0.3 ML, oxygen prefers the fourfold hollow sites and orders in a (2×2) arrangement. Between 0.3 and 0.5 ML, oxygen begins to reorder due to repulsive lateral interactions. The results shown here indicate that oxygen begins to occupy bridge sites. Although reconstruction is not explicitly considered, it would likely demonstrate similar effects of reducing repulsive interactions through a change in the surface structure.}, | |
| number = {2–3}, | |
| urldate = {2013-11-27}, | |
| journal = {Surface Science}, | |
| author = {Hansen, Eric W and Neurock, Matthew}, | |
| month = oct, | |
| year = {2000}, | |
| keywords = {Density functional calculations, Models of surface kinetics, Monte Carlo simulations, Rhodium, Single crystal surfaces, Thermal desorption}, | |
| pages = {91--107} | |
| } | |
| @article{neugebauer_adsorbate-substrate_1992-1, | |
| title = {Adsorbate-substrate and adsorbate-adsorbate interactions of {Na} and {K} adlayers on {Al}(111)}, | |
| volume = {46}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.46.16067}, | |
| doi = {10.1103/PhysRevB.46.16067}, | |
| abstract = {We present total-energy, force, and electronic-structure calculations for Na and K adsorbed in various geometries on an Al(111) surface. The calculations apply density-functional theory together with the local-density approximation and the ab initio pseudopotential formalism. Two adsorbate meshes, namely, (√3 × √3 )R30° and (2×2), are considered and for each of them the geometry of the adlayer relative to the substrate is varied over a wide range of possibilities. By total-energy minimization we determine stable and metastable geometries. For Na we find for both adsorbate meshes that the ordering of the calculated binding energies per adatom is such that the substitutional geometry, where each Na atom replaces a surface Al atom, is most favorable and the on-top position is most unfavorable. The (√3 × √3 )R30° structure has a lower energy than the (2×2) structure. This is shown to be a substrate effect and not an effect of the adsorbate-adsorbate interaction. In contrast to the results for Na, we find for the (√3 × √3 )R30° K adsorption that the calculated adsorption energies for the on-top, threefold hollow, and substitutional sites are equal within the accuracy of our calculation, which is ±0.03 eV. The similarity of the energies of the on-surface adsorption sites is explained as a consequence of the bigger size of K which implies that the adatom experiences a rather small substrate electron-density corrugation. Therefore for potassium the on-top and hollow sites are close in energy already for the unrelaxed Al(111) substrate. Because the relaxation energy of the on-top site is larger than that of the threefold hollow site both sites receive practically the same adsorption energy. The unexpected possibility of surface-substitutional sites is explained as a consequence of the ionic nature of the bonding which, at higher coverages, can develop strongest when the adatom can dive into the substrate as deep as possible. The interesting result of the studied systems is that the difference in bond strengths between the ‘‘normal’’ and substitutional geometries is sufficiently large to kick out a surface Al atom.}, | |
| number = {24}, | |
| urldate = {2015-09-11}, | |
| journal = {Physical Review B}, | |
| author = {Neugebauer, Jörg and Scheffler, Matthias}, | |
| month = dec, | |
| year = {1992}, | |
| pages = {16067--16080}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GXR2D68Q/PhysRevB.46.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8GBXCKZ8/Neugebauer and Scheffler - 1992 - Adsorbate-substrate and adsorbate-adsorbate intera.pdf:application/pdf} | |
| } | |
| @misc{_bliki:_????, | |
| title = {bliki: {ListAndHash}}, | |
| shorttitle = {bliki}, | |
| url = {http://martinfowler.com/bliki/ListAndHash.html}, | |
| abstract = {Represent a hierarchic data structure by nesting lists and hashmaps}, | |
| urldate = {2015-12-07}, | |
| journal = {martinfowler.com}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZRUG84HD/ListAndHash.html:text/html} | |
| } | |
| @article{kinnunen_role_????, | |
| title = {Role of the {Interface} between {Pd} and {PdO} in {Methane} {Dissociation}}, | |
| volume = {0}, | |
| url = {http://dx.doi.org/10.1021/jp204360c}, | |
| doi = {10.1021/jp204360c}, | |
| abstract = {Dissociation of the first C–H bond of methane was investigated at the interface of partial PdO(101) monolayer and supporting Pd(100) surface with density functional calculations. Activation pathways of CH4 on the bulk PdO(100), PdO(101), Pd(100), and Pd(100) supported PdO(101) monolayer surfaces were also examined. The PdO(101)@Pd(100) boundary enables several new routes for methane dissociation compared to the bulk surfaces, the lowest activation energy barrier being 0.8 eV. The barrier on the most stable and dominant bulk PdO(100) surface is as high as 1.2 eV, whereas on the lower proportion bulk PdO(101) surface it is only 0.5 eV. However, the corresponding barrier increases to 1.2 eV in the case of supported PdO(101) monolayer. A low activation energy of 0.7 eV is observed also on the Pd(100) surface, however, the reaction enthalpy on the metal surface is not as favored as on oxide surfaces or at the phase boundary. Hydrogen diffusion from metal to oxide phase can improve the reaction enthalpy, but it causes increase in the total activation energy. Overall, the results indicate that the presence of phase boundary between PdO and Pd enhances the activity in methane combustion, rationalizing experimental findings.}, | |
| number = {0}, | |
| urldate = {2011-09-13}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Kinnunen, Niko M. and Hirvi, Janne T. and Suvanto, Mika and Pakkanen, Tapani A.}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TMS8M4DN/Kinnunen et al. - Role of the Interface between Pd and PdO in Methan.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SBF7DKKQ/jp204360c.html:text/html;Role of the Interface between Pd and PdO in Methane Dissociation - The Journal of Physical Chemistry C (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HXBB6BTV/jp204360c.html:text/html} | |
| } | |
| @article{dronskowski_crystal_1993, | |
| title = {Crystal orbital {Hamilton} populations ({COHP}): energy-resolved visualization of chemical bonding in solids based on density-functional calculations}, | |
| volume = {97}, | |
| issn = {0022-3654}, | |
| shorttitle = {Crystal orbital {Hamilton} populations ({COHP})}, | |
| url = {http://dx.doi.org/10.1021/j100135a014}, | |
| doi = {10.1021/j100135a014}, | |
| number = {33}, | |
| urldate = {2015-03-25}, | |
| journal = {The Journal of Physical Chemistry}, | |
| author = {Dronskowski, Richard and Bloechl, Peter E.}, | |
| month = aug, | |
| year = {1993}, | |
| pages = {8617--8624} | |
| } | |
| @article{bar_reaction_1992, | |
| title = {Reaction fronts and pulses in the {CO} oxidation on {Pt}: theoretical analysis}, | |
| volume = {269–270}, | |
| issn = {0039-6028}, | |
| shorttitle = {Reaction fronts and pulses in the {CO} oxidation on {Pt}}, | |
| url = {http://www.sciencedirect.com/science/article/pii/003960289291294L}, | |
| doi = {10.1016/0039-6028(92)91294-L}, | |
| abstract = {A set of coupled nonlinear reaction-diffusion equations was formulated for the oxidation of CO on low-index plane Pt surfaces and solved for their spatiotemporal behaviour using continuation techniques and the method of global connections. A 2-variable model for Pt(111), consisting of the CO and O coverages as a function of time and space, gave rise to reaction fronts. In order to model the behaviour of Pt(111) or Pt(100) a third equation describing the respective adsorbate-driven phase transition had to be added. The resulting 3-variable system predicts extended regions of excitability, where pulses can be triggered. The front — respectively pulse — velocities as well as the critical radii for the nucleation were computed and compared to experimental data where available.}, | |
| urldate = {2012-11-15}, | |
| journal = {Surface Science}, | |
| author = {Bär, M. and Falcke, M. and Zülicke, C. and Engel, H. and Eiswirth, M. and Ertl, G.}, | |
| month = may, | |
| year = {1992}, | |
| pages = {471--475} | |
| } | |
| @article{toyoshima_active_2012-1, | |
| title = {Active {Surface} {Oxygen} for {Catalytic} {CO} {Oxidation} on {Pd}(100) {Proceeding} under {Near} {Ambient} {Pressure} {Conditions}}, | |
| volume = {3}, | |
| issn = {1948-7185}, | |
| url = {http://dx.doi.org/10.1021/jz301404n}, | |
| doi = {10.1021/jz301404n}, | |
| abstract = {Catalytic CO oxidation reaction on a Pd(100) single-crystal surface under several hundred mTorr pressure conditions has been studied by ambient pressure X-ray photoelectron spectroscopy and mass spectroscopy. In-situ observation of the reaction reveals that two reaction pathways switch over alternatively depending on the surface temperature. At lower temperatures, the Pd(100) surface is covered by CO molecules and the CO2 formation rate is low, indicating CO poisoning. At higher temperatures above 190 °C, an O?Pd?O trilayer surface oxide phase is formed on the surface and the CO2 formation rate drastically increases. It is likely that the enhanced rate of CO2 formation is associated with an active oxygen species that is located at the surface of the trilayer oxide.}, | |
| number = {21}, | |
| urldate = {2013-04-03}, | |
| journal = {The Journal of Physical Chemistry Letters}, | |
| author = {Toyoshima, Ryo and Yoshida, Masaaki and Monya, Yuji and Suzuki, Kazuma and Mun, Bongjin Simon and Amemiya, Kenta and Mase, Kazuhiko and Kondoh, Hiroshi}, | |
| month = nov, | |
| year = {2012}, | |
| pages = {3182--3187} | |
| } | |
| @article{castner_leed_1978, | |
| title = {Leed and thermal desorption studies of small molecules ({H}2, {O}2, {CO}, {CO}2, {NO}, {C}2H4, {C}2H2 {AND} {C}) chemisorbed on the rhodium (111) and (100) surfaces}, | |
| volume = {71}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602878904442}, | |
| doi = {10.1016/0039-6028(78)90444-2}, | |
| abstract = {The chemisorption of H2, O2, CO, CO2, NO, C2H4, C2H2 and C has been studied on the clean Rh(111) and (100) surfaces. LEED, AES and thermal desorption were used to determine the surface structures, disordering and desorption temperatures, displacement and decomposition characteristics for each species. All of the molecules studied readily chemisorbed on both surfaces. A large variety of ordered structures was observed, especially on the (111) surface. The disordering temperatures of most ordered surface structures on the (111) surface were below 100°C. It was necessary to adsorb the gases at 25° C or below in order to obtain well-ordered surface structures. Chemisorbed oxygen was readily removed from the surface by H2 or CO gas at crystal temperatures above 50°C. CO2 appears to dissociate to CO upon adsorption on both rhodium surfaces as indicated by the identical ordering and desorption characteristics of these two molecules. C2H4 and C2H2 also had very similar ordering and desorption characteristics and it is likely that the adsorbed species formed by both molecules is the same. Decomposition of ethylene produced a sequence of ordered carbon surface structures on the (111) face as a result of a bulk-surface carbon equilibrium. The chemisorption properties of rhodium appear to be generally similar to those of iridium, nickel and palladium.}, | |
| number = {3}, | |
| urldate = {2014-12-12}, | |
| journal = {Surface Science}, | |
| author = {Castner, D. G and Sexton, B. A and Somorjai, G. A}, | |
| month = feb, | |
| year = {1978}, | |
| pages = {519--540}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/K363TGD4/Castner et al. - 1978 - Leed and thermal desorption studies of small molec.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JQM5GB8U/0039602878904442.html:text/html} | |
| } | |
| @article{wolf_catalysts_1982, | |
| title = {Catalysts {Deactivation} by {Coking}}, | |
| volume = {24}, | |
| issn = {0161-4940}, | |
| url = {http://www.informaworld.com/10.1080/03602458208079657}, | |
| doi = {10.1080/03602458208079657}, | |
| number = {3}, | |
| urldate = {2010-06-08}, | |
| journal = {Catalysis Reviews: Science and Engineering}, | |
| author = {Wolf, E. E. and Alfani, F.}, | |
| year = {1982}, | |
| pages = {329} | |
| } | |
| @article{kusakabe_redox_2009, | |
| title = {Redox functionality mediated by adsorbed oxygen on a {Pd} oxide film over a {Pd}(100) thin structure: a first-principles study}, | |
| volume = {21}, | |
| issn = {0953-8984}, | |
| shorttitle = {Redox functionality mediated by adsorbed oxygen on a {Pd} oxide film over a {Pd}(100) thin structure}, | |
| url = {http://iopscience.iop.org.eaccess.ub.tum.de/0953-8984/21/48/485003}, | |
| doi = {10.1088/0953-8984/21/48/485003}, | |
| abstract = {Stable oxygen sites on a PdO film over a Pd(100) thin structure with a surface unit cell are determined using the first-principles electronic structure calculations with the generalized gradient approximation. The adsorbed monatomic oxygen goes to a site bridging two twofold-coordinated Pd atoms or to a site bridging a twofold-coordinated Pd atom and a fourfold-coordinated Pd atom. Estimated reaction energies of CO oxidation by reduction of the oxidized PdO film and N2O reduction mediated by oxidation of the PdO film are both exothermic. Motion of the adsorbed oxygen atom between the two stable sites is evaluated using the nudged elastic band method, where an energy barrier for a translational motion of the adsorbed oxygen may become {\textasciitilde}0.45 eV, which is low enough to allow fluxionality of the surface oxygen at high temperatures. The oxygen fluxionality is allowed by the existence of twofold-coordinated Pd atoms on the PdO film, whose local structure has a similarity to that of Pd catalysts for the Suzuki–Miyaura cross-coupling. Although NOx (including NO2 and NO) reduction is not always catalyzed by the PdO film only, we conclude that continual redox reactions may happen mediated by oxygen-adsorbed PdO films over a Pd surface structure, when the influx of NOx and CO continues, and when the reaction cycle is kept on a well-designed oxygen surface.}, | |
| language = {en}, | |
| number = {48}, | |
| urldate = {2013-03-06}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Kusakabe, K. and Harada, K. and Ikuno, Y. k and Nagara, H.}, | |
| month = dec, | |
| year = {2009}, | |
| pages = {485003} | |
| } | |
| @article{evans_little_2010, | |
| title = {A {Little} {Chemistry} {Helps} the {Big} {Get} {Bigger}}, | |
| volume = {330}, | |
| issn = {0036-8075, 1095-9203}, | |
| url = {http://www.sciencemag.org/content/330/6004/599}, | |
| doi = {10.1126/science.1191665}, | |
| abstract = {What is the common denominator between the geologic formation of gemstones, the degradation of pharmaceutical suspensions, and the manufacture of structural steels? They all can involve a process called coarsening, in which a group of objects of different sizes transforms into fewer objects with larger average size (1), such that “the big get bigger.” The atoms that occupy boundary locations between different phases tend to be less energetically stable, and coarsening stabilizes the overall system by decreasing the number of such atoms. A fundamental scientific question in coarsening is identifying how the requisite transport of atoms occurs. New answers to this question are being revealed by studies of nanoscale particles that are grown on surfaces}, | |
| language = {en}, | |
| number = {6004}, | |
| urldate = {2015-03-05}, | |
| journal = {Science}, | |
| author = {Evans, James W. and Thiel, Patricia A.}, | |
| month = oct, | |
| year = {2010}, | |
| pmid = {21030638}, | |
| pages = {599--600}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2DBIMPZH/Evans and Thiel - 2010 - A Little Chemistry Helps the Big Get Bigger.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CPTV6TTQ/599.html:text/html} | |
| } | |
| @article{chang_summary_1988, | |
| title = {Summary {Abstract}: {Temperature}- and coverage-dependent structures of oxygen on {Pd}(100)}, | |
| volume = {6}, | |
| shorttitle = {Summary {Abstract}}, | |
| url = {http://link.aip.org/link/?JVA/6/837/1}, | |
| doi = {10.1116/1.575082}, | |
| number = {3}, | |
| urldate = {2010-04-15}, | |
| journal = {Journal of Vacuum Science \& Technology A: Vacuum, Surfaces, and Films}, | |
| author = {Chang, S.-L. and Thiel, P. A.}, | |
| month = may, | |
| year = {1988}, | |
| pages = {837--839} | |
| } | |
| @article{dion_van_2004, | |
| title = {Van der {Waals} {Density} {Functional} for {General} {Geometries}}, | |
| volume = {92}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.92.246401}, | |
| doi = {10.1103/PhysRevLett.92.246401}, | |
| abstract = {A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long-range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.}, | |
| number = {24}, | |
| urldate = {2014-12-09}, | |
| journal = {Physical Review Letters}, | |
| author = {Dion, M. and Rydberg, H. and Schröder, E. and Langreth, D. and Lundqvist, B.}, | |
| month = jun, | |
| year = {2004}, | |
| pages = {246401}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HRPDDD4I/PhysRevLett.92.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MAZ3UXNA/Dion et al. - 2004 - Van der Waals Density Functional for General Geome.pdf:application/pdf} | |
| } | |
| @article{wang_structure_2015, | |
| title = {Structure {Sensitivity} in {Oxide} {Catalysis}: {First}-{Principles} {Kinetic} {Monte} {Carlo} {Simulations} for {CO} {Oxidation} at {RuO} \$ \_2 \$(111)}, | |
| shorttitle = {Structure {Sensitivity} in {Oxide} {Catalysis}}, | |
| url = {http://arxiv.org/abs/1508.03697}, | |
| urldate = {2015-11-15}, | |
| journal = {arXiv preprint arXiv:1508.03697}, | |
| author = {Wang, Tongyu and Reuter, Karsten}, | |
| year = {2015}, | |
| file = {[PDF] von arxiv.org:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/F7WM6KC6/Wang and Reuter - 2015 - Structure Sensitivity in Oxide Catalysis First-Pr.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/V2W4EM7G/1508.html:text/html} | |
| } | |
| @article{kinnunen_methane_????, | |
| title = {Methane combustion activity of {Pd}-{PdOx}-{Pt}/{Al}2O3 catalyst: {The} role of platinum promoter}, | |
| issn = {1381-1169}, | |
| shorttitle = {Methane combustion activity of {Pd}-{PdOx}-{Pt}/{Al}2O3 catalyst}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S1381116911005401}, | |
| doi = {10.1016/j.molcata.2011.12.023}, | |
| abstract = {The effect of Pt promoter on Pd-PdOx/Al2O3 catalyst was investigated to improve understanding of the role of promoter formation of the active phase of Pd-PdOx-Pt/Al2O3 methane combustion catalysts. The influence of Pt addition on the composition of the active catalyst surface was characterized by NH3 temperature programmed desorption procedure. Addition of promoter improved the low temperature CH4 combustion activity of the aged catalyst, though it caused a decrease in activity of the fresh catalyst. The changes in activity were related to changes in the ratio of the metal to metal oxide phases in the surface composition. Pt tends to create metal sites, whereas Pd prefers the formation of metal oxide sites. Catalyst preparation parameters affect the Pd/PdOx ratio of the non-promoted monometallic Pd catalyst, and the ratio needs to be known so that the proper amount of Pt promoter can be added.}, | |
| urldate = {2012-01-07}, | |
| journal = {Journal of Molecular Catalysis A: Chemical}, | |
| author = {Kinnunen, Niko M. and Hirvi, Janne T. and Suvanto, Mika and Pakkanen, Tapani A.}, | |
| keywords = {Alumina, Combustion, methane, Pd, PdO, Pt}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/27CGUBRP/Kinnunen et al. - Methane combustion activity of Pd-PdOx-PtAl2O3 ca.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/BWC9EF92/Kinnunen et al. - Methane combustion activity of Pd-PdOx-PtAl2O3 ca:} | |
| } | |
| @article{simmons_oxygen_1991, | |
| title = {Oxygen adsorption on palladium(100) surface: phase transformations and surface reconstruction}, | |
| volume = {95}, | |
| issn = {0022-3654}, | |
| shorttitle = {Oxygen adsorption on palladium(100) surface}, | |
| url = {http://dx.doi.org/10.1021/j100164a063}, | |
| doi = {10.1021/j100164a063}, | |
| number = {11}, | |
| journal = {J. Phys. Chem.}, | |
| author = {Simmons, Gary W. and Wang, Yarw Nan and Marcos, Juan and Klier, Kamil}, | |
| year = {1991}, | |
| pages = {4522--4528}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PHDM8QKE/Simmons et al. - 1991 - Oxygen adsorption on palladium(100) surface phase.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EGPSJZDV/j100164a063.html:text/html;Oxygen adsorption on palladium(100) surface\: phase transformations and surface reconstruction - The Journal of Physical Chemistry (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/99PARTUV/j100164a063.html:text/html} | |
| } | |
| @article{saeys_ab_2005, | |
| title = {Ab {Initio} {Reaction} {Path} {Analysis} of {Benzene} {Hydrogenation} to {Cyclohexane} on {Pt}(111)†}, | |
| volume = {109}, | |
| issn = {1520-6106}, | |
| url = {http://dx.doi.org/10.1021/jp049421j}, | |
| doi = {10.1021/jp049421j}, | |
| abstract = {First-principles density functional theory calculations were performed to obtain detailed insight into the mechanism of benzene hydrogenation over Pt(111). The results indicate that benzene hydrogenation follows a Horiuti-Polanyi scheme which involves the consecutive addition of hydrogen adatoms. A first-principles-based reaction path analysis indicates the presence of a dominant reaction path. Hydrogenation occurs preferentially in the meta position of a methylene group. Cyclohexadiene and cyclohexene are expected to be at best minor products, since they are not formed along the dominant reaction path. The only product that can desorb is cyclohexane. Along the dominant reaction path, two categories of activation energies are found:? lower barriers at ?75 kJ/mol for the first three hydrogenation steps, and higher barriers of ?88 kJ/mol for steps four and six, where hydrogen can only add in the ortho position of two methylene groups. The highest barrier at 104 kJ/mol is calculated for the fifth hydrogenation step, which may potentially be the rate-determining step. The high barrier for this step is likely the result of a rather strong C?H···Pt interaction in the adsorbed reactant state (1,2,3,5-tetrahydrobenzene*) which increases the barrier by ?15 kJ/mol. Benzene and hydrogen are thought to be the most-abundant reaction intermediates.}, | |
| number = {6}, | |
| urldate = {2013-11-27}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Saeys, Mark and Reyniers, M.-F. and Neurock, M. and Marin, G. B.}, | |
| month = feb, | |
| year = {2005}, | |
| pages = {2064--2073} | |
| } | |
| @article{menning_general_2009, | |
| title = {General trend for adsorbate-induced segregation of subsurface metal atoms in bimetallic surfaces}, | |
| volume = {130}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/130/17/10.1063/1.3125926}, | |
| doi = {10.1063/1.3125926}, | |
| abstract = {It is well known that the unique chemical properties of transition metal alloys depend on the configuration of metal atoms of the bimetallic surfaces. Using density functional theory calculations, the thermodynamic potential for segregation of an admetal from the subsurface to surface configuration is shown to correlate linearly with the difference in occupied d -band center, Δ ε d , between these two configurations for a wide range of bimetallic systems. The thermodynamic potential for segregation is also shown to increase with the Pauling electronegativity for several adsorbates, including atomic H, O, C, N, S, and Se. A generalized equation is provided to predict the stable surface configuration for the bimetallic systems with different adsorbates.}, | |
| number = {17}, | |
| urldate = {2015-03-04}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Menning, Carl A. and Chen, Jingguang G.}, | |
| month = may, | |
| year = {2009}, | |
| keywords = {Adsorbates, Adsorption, Metal surfaces, Surface segregation, surface structure}, | |
| pages = {174709}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KBHMBVEK/Menning and Chen - 2009 - General trend for adsorbate-induced segregation of.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Q67ZRE22/1.html:text/html} | |
| } | |
| @article{herron_atomic_????, | |
| title = {Atomic and molecular adsorption on {Pd}(111)}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602812002245}, | |
| doi = {10.1016/j.susc.2012.07.003}, | |
| abstract = {The adsorption properties of a variety of atomic species (H, O, N, S, and C), molecular species (N2, HCN, CO, NO, and NH3) and molecular fragments (CN, NH2, NH, CH3, CH2, CH, HNO, NOH, and OH) are calculated on the (111) facet of palladium using periodic self-consistent density functional theory (DFT–GGA) calculations at .25ML coverage. For each species, we determine the optimal binding geometry and corresponding binding energy. The vibrational frequencies of these adsorbed species are calculated and are found to be in good agreement with experimental values that have been reported in literature. From the binding energies, we calculate potential energy surfaces for the decomposition of NO, CO, N2, NH3, and CH4 on Pd(111), showing that only the decomposition of NO is thermochemically preferred to its molecular desorption.}, | |
| urldate = {2012-07-23}, | |
| journal = {Surface Science}, | |
| author = {Herron, Jeffrey A. and Tonelli, Scott and Mavrikakis, Manos}, | |
| keywords = {Adsorption, Binding energies, Catalysis, Density functional theory, Diffusion, Palladium, Vibrational frequencies} | |
| } | |
| @article{ringe_wulff_2011, | |
| title = {Wulff {Construction} for {Alloy} {Nanoparticles}}, | |
| volume = {11}, | |
| issn = {1530-6984}, | |
| url = {http://dx.doi.org/10.1021/nl2018146}, | |
| doi = {10.1021/nl2018146}, | |
| abstract = {The Wulff construction is an invaluable tool to understand and predict the shape of nanoparticles. We demonstrate here that this venerable model, which gives a size-independent thermodynamic shape, becomes size dependent in the nanoscale regime for an alloy and that the infinite reservoir approximation breaks down. The improvements in structure and energetic modeling have wide-ranging implications both in areas where energetics govern (e.g., nucleation and growth) and where the surface composition is important (e.g., heterogeneous catalysis).}, | |
| number = {8}, | |
| urldate = {2015-04-02}, | |
| journal = {Nano Letters}, | |
| author = {Ringe, E. and Van Duyne, R. P. and Marks, L. D.}, | |
| month = aug, | |
| year = {2011}, | |
| pages = {3399--3403}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/AB4QQ944/Ringe et al. - 2011 - Wulff Construction for Alloy Nanoparticles.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SHCVG4M5/nl2018146.html:text/html} | |
| } | |
| @article{novotny_monte_1995, | |
| title = {Monte {Carlo} {Algorithms} with {Absorbing} {Markov} {Chains}: {Fast} {Local} {Algorithms} for {Slow} {Dynamics}}, | |
| volume = {74}, | |
| shorttitle = {Monte {Carlo} {Algorithms} with {Absorbing} {Markov} {Chains}}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.74.1}, | |
| doi = {10.1103/PhysRevLett.74.1}, | |
| abstract = {A class of Monte Carlo algorithms which incorporate absorbing Markov chains is presented. In a particular limit, the lowest order of these algorithms reduces to the n-fold way algorithm. These algorithms are applied to study the escape from the metastable state in the two-dimensional square-lattice nearest-neighbor Ising ferromagnet in an unfavorable applied field, and the agreement with theoretical predictions is very good. It is demonstrated that the higher-order algorithms can be many orders of magnitude faster than either the traditional Monte Carlo or n-fold way algorithms.}, | |
| number = {1}, | |
| urldate = {2013-01-21}, | |
| journal = {Physical Review Letters}, | |
| author = {Novotny, M. A.}, | |
| month = jan, | |
| year = {1995}, | |
| pages = {1--5} | |
| } | |
| @article{schaefer_coupling_2013-2, | |
| title = {Coupling of kinetic {Monte} {Carlo} simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling}, | |
| volume = {138}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v138/i5/p054102_s1}, | |
| doi = {doi:10.1063/1.4789419}, | |
| abstract = {We have developed a method to couple kinetic Monte Carlo simulations of surface reactions at a molecular scale to transport equations at a macroscopic scale. This method is applicable to steady state reactors. We use a finite difference upwinding scheme and a gap-tooth scheme to efficiently use a limited amount of kinetic Monte Carlo simulations. In general the stochastic kinetic Monte Carlo results do not obey mass conservation so that unphysical accumulation of mass could occur in the reactor. We have developed a method to perform mass balance corrections that is based on a stoichiometry matrix and a least-squares problem that is reduced to a non-singular set of linear equations that is applicable to any surface catalyzed reaction. The implementation of these methods is validated by comparing numerical results of a reactor simulation with a unimolecular reaction to an analytical solution. Furthermore, the method is applied to two reaction mechanisms. The first is the ZGB model for CO oxidation in which inevitable poisoning of the catalyst limits the performance of the reactor. The second is a model for the oxidation of NO on a Pt(111) surface, which becomes active due to lateral interaction at high coverages of oxygen. This reaction model is based on ab initio density functional theory calculations from literature.}, | |
| number = {5}, | |
| urldate = {2013-02-07}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Schaefer, C. and Jansen, A. P. J.}, | |
| month = feb, | |
| year = {2013}, | |
| pages = {054102--054102--9} | |
| } | |
| @article{studt_discovery_2014, | |
| title = {Discovery of a {Ni}-{Ga} catalyst for carbon dioxide reduction to methanol}, | |
| volume = {6}, | |
| copyright = {© 2014 Nature Publishing Group}, | |
| issn = {1755-4330}, | |
| url = {http://www.nature.com/nchem/journal/v6/n4/full/nchem.1873.html}, | |
| doi = {10.1038/nchem.1873}, | |
| abstract = {The use of methanol as a fuel and chemical feedstock could become very important in the development of a more sustainable society if methanol could be efficiently obtained from the direct reduction of CO2 using solar-generated hydrogen. If hydrogen production is to be decentralized, small-scale CO2 reduction devices are required that operate at low pressures. Here, we report the discovery of a Ni-Ga catalyst that reduces CO2 to methanol at ambient pressure. The catalyst was identified through a descriptor-based analysis of the process and the use of computational methods to identify Ni-Ga intermetallic compounds as stable candidates with good activity. We synthesized and tested a series of catalysts and found that Ni5Ga3 is particularly active and selective. Comparison with conventional Cu/ZnO/Al2O3 catalysts revealed the same or better methanol synthesis activity, as well as considerably lower production of CO. We suggest that this is a first step towards the development of small-scale low-pressure devices for CO2 reduction to methanol.}, | |
| language = {en}, | |
| number = {4}, | |
| urldate = {2014-05-28}, | |
| journal = {Nature Chemistry}, | |
| author = {Studt, Felix and Sharafutdinov, Irek and Abild-Pedersen, Frank and Elkjær, Christian F. and Hummelshøj, Jens S. and Dahl, Søren and Chorkendorff, Ib and Nørskov, Jens K.}, | |
| month = apr, | |
| year = {2014}, | |
| pages = {320--324} | |
| } | |
| @article{hoffmann_multi-lattice_2015-2, | |
| title = {Multi-lattice {Kinetic} {Monte} {Carlo} {Simulations} from {First} {Principles}: {Reduction} of the {Pd} (100) {Surface} {Oxide} by {CO}}, | |
| volume = {5}, | |
| shorttitle = {Multi-lattice {Kinetic} {Monte} {Carlo} {Simulations} from {First} {Principles}}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/cs501352t}, | |
| number = {2}, | |
| urldate = {2015-11-15}, | |
| journal = {ACS Catalysis}, | |
| author = {Hoffmann, Max J. and Scheffler, Matthias and Reuter, Karsten}, | |
| year = {2015}, | |
| pages = {1199--1209}, | |
| file = {[PDF] von arxiv.org:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MP4WBAFG/Hoffmann et al. - 2015 - Multi-lattice Kinetic Monte Carlo Simulations from.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3AV877MP/login.html:text/html} | |
| } | |
| @article{harp_atomic-resolution_1990, | |
| title = {Atomic-resolution electron holography in solids with localized sources}, | |
| volume = {65}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.65.1012}, | |
| doi = {10.1103/PhysRevLett.65.1012}, | |
| abstract = {We demonstrate three-dimensional reconstructions of the relative positions of atoms in a crystal by holography with atomically localized incoherent electron sources. Example reconstructions are shown using experimentally measured reflection electron Kikuchi-scattering angular distributions.}, | |
| number = {8}, | |
| urldate = {2013-04-03}, | |
| journal = {Physical Review Letters}, | |
| author = {Harp, G. R. and Saldin, D. K. and Tonner, B. P.}, | |
| month = aug, | |
| year = {1990}, | |
| pages = {1012--1015} | |
| } | |
| @article{nilekar_surface_2009, | |
| title = {Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys}, | |
| volume = {603}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602808007279}, | |
| doi = {10.1016/j.susc.2008.10.029}, | |
| abstract = {We present a database of 24 × 24 segregation energies of single transition metal impurities in low-index surfaces of transition metal hosts, calculated using the localized self-consistent Green’s function (LSGF) method, in combination with the atomic sphere approximation including a multipole correction to the electrostatic potential and energy. The surface energies of \{ 1 0 0 \} facets for fcc and bcc transition metals, and the more stable of the two \{ 1 0 1 ¯ 0 \} facets of hcp transition metals are also calculated and compared with available theoretical results. Insights derived should be useful for determining the nature of active sites in a variety of catalytic reactions employing bimetallic catalysts.}, | |
| number = {1}, | |
| urldate = {2015-03-05}, | |
| journal = {Surface Science}, | |
| author = {Nilekar, Anand Udaykumar and Ruban, Andrei V. and Mavrikakis, Manos}, | |
| month = jan, | |
| year = {2009}, | |
| keywords = {Density functional theory, Green’s function technique, Impurity calculation, Open facets, Surface segregation energy, Transition metals}, | |
| pages = {91--96}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VM8U8K7B/Nilekar et al. - 2009 - Surface segregation energies in low-index open sur.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2F7GA85W/S0039602808007279.html:text/html} | |
| } | |
| @article{nymand_ewald_2000-1, | |
| title = {Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities}, | |
| volume = {112}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/112/14/10.1063/1.481216}, | |
| doi = {10.1063/1.481216}, | |
| abstract = {The Ewald summation technique and the reaction field method have been generalized to potentials with atomic charges, dipole moments, and anisotropicpolarizabilities. These are two common methods to treat long-range interactions in molecular simulations. Expressions for the potential energy, the electrostatic potential, the electrostatic field, the electrostatic field gradient, the force, and the virial are given, allowing for the calculation of long-range contributions to these properties within the Ewald summation or reaction field methods. We have compared numerical results using the Ewald summation under vacuum conditions with those from direct summations for a number of simple systems and found a complete agreement within the numerical precision with the exception of trivial shifts of the potential. The expressions given will facilitate the use of polarizable models in molecular simulations and hence improving our understanding of condensed matter.}, | |
| number = {14}, | |
| urldate = {2015-02-13}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Nymand, Thomas M. and Linse, Per}, | |
| month = apr, | |
| year = {2000}, | |
| keywords = {Anisotropy, Atom reactions, Electric dipole moments, Electrostatics, Polarizability}, | |
| pages = {6152--6160}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/B5HJGKQZ/Nymand and Linse - 2000 - Ewald summation and reaction field methods for pot.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/49SCNEHR/1.html:text/html} | |
| } | |
| @article{reuter_first-principles_2005, | |
| title = {First-principles kinetic {Monte} {Carlo} simulations for heterogeneous catalysis, applied to the {CO} oxidation at {RuO}2(110)}, | |
| url = {http://arxiv.org/abs/cond-mat/0510234}, | |
| doi = {doi:10.1103/PhysRevB.73.045433}, | |
| abstract = {We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to obtain the energetics of all relevant elementary processes. Subsequently the statistical mechanics problem is solved by the kinetic Monte Carlo method, which fully accounts for the correlations, fluctuations, and spatial distributions of the chemicals at the surface of the catalyst under steady-state conditions. Applying this approach to the catalytic oxidation of CO at RuO2(110), we determine the surface atomic structure and composition in reactive environments ranging from ultra-high vacuum (UHV) to technologically relevant conditions, i.e. up to pressures of several atmospheres and elevated temperatures. We also compute the CO2 formation rates (turnover frequencies). The results are in quantitative agreement with all existing experimental data. We find that the high catalytic activity of this system is intimately connected with a disordered, dynamic surface ``phase'' with significant compositional fluctuations. In this active state the catalytic function results from a self-regulating interplay of several elementary processes.}, | |
| urldate = {2010-04-28}, | |
| journal = {cond-mat/0510234}, | |
| author = {Reuter, Karsten and Scheffler, Matthias}, | |
| month = oct, | |
| year = {2005}, | |
| note = {Phys. Rev. B 73, 045433 (2005)}, | |
| keywords = {Condensed Matter - Materials Science} | |
| } | |
| @article{chan_inside_2014, | |
| title = {Inside {Back} {Cover}: {Molybdenum} {Sulfides} and {Selenides} as {Possible} {Electrocatalysts} for {CO}2 {Reduction} ({ChemCatChem} 7/2014)}, | |
| volume = {6}, | |
| copyright = {© 2014 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1867-3899}, | |
| shorttitle = {Inside {Back} {Cover}}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/cctc.201490045/abstract}, | |
| doi = {10.1002/cctc.201490045}, | |
| language = {en}, | |
| number = {7}, | |
| urldate = {2015-08-07}, | |
| journal = {ChemCatChem}, | |
| author = {Chan, Karen and Tsai, Charlie and Hansen, Heine A. and Nørskov, Jens K.}, | |
| month = jul, | |
| year = {2014}, | |
| keywords = {CO2 reduction, Density functional calculations, electrocatalysts, MoS2, transition metal dichalcogenides}, | |
| pages = {2149--2149}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3RR35JBA/Chan et al. - 2014 - Inside Back Cover Molybdenum Sulfides and Selenid.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JIJMUPFI/abstract.html:text/html} | |
| } | |
| @article{drautz_cluster_2003, | |
| title = {Cluster expansion technique: {An} efficient tool to search for ground-state configurations of adatoms on plane surfaces}, | |
| volume = {67}, | |
| shorttitle = {Cluster expansion technique}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.67.035418}, | |
| doi = {10.1103/PhysRevB.67.035418}, | |
| abstract = {The cluster expansion technique is applied to describe the energetics of adatom configurations on plane substrate surfaces at submonolayer coverage and to find the stable configuration in thermodynamic equilibrium. The power of the method is demonstrated for the case of Li adatoms on Mo(112).}, | |
| number = {3}, | |
| urldate = {2016-02-26}, | |
| journal = {Physical Review B}, | |
| author = {Drautz, R. and Singer, R. and Fähnle, M.}, | |
| month = jan, | |
| year = {2003}, | |
| pages = {035418}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IC4INI5U/PhysRevB.67.html:text/html} | |
| } | |
| @article{milman_electron_2010, | |
| title = {Electron and vibrational spectroscopies using {DFT}, plane waves and pseudopotentials: {CASTEP} implementation}, | |
| volume = {954}, | |
| issn = {0166-1280}, | |
| shorttitle = {Electron and vibrational spectroscopies using {DFT}, plane waves and pseudopotentials}, | |
| url = {http://www.sciencedirect.com/science/article/B6TGT-4Y5BM8M-B/2/1948a29f818a9e992842d54a58773996}, | |
| doi = {10.1016/j.theochem.2009.12.040}, | |
| abstract = {Density functional theory can be used to interpret and predict spectroscopic properties of solid-state materials. The relevant computational solutions are usually available in disparate DFT codes, so that it is difficult to use a consistent approach for analyzing various spectroscopic features of a given material. We review the latest developments that are aimed to provide a collection of analytical tools within one DFT package, CASTEP. The applications covered include core-level EELS, solid-state NMR, optical properties, IR and Raman spectroscopy. We present also results of the EELS analysis of NbO and Nb2O5 that show the first published example of CASTEP spectra from d-states. Raman activities calculated for a test set of small molecules and the convergence requirements for such calculations are discussed.}, | |
| number = {1-3}, | |
| urldate = {2010-11-04}, | |
| journal = {Journal of Molecular Structure: THEOCHEM}, | |
| author = {Milman, V. and Refson, K. and Clark, S.J. and Pickard, C.J. and Yates, J.R. and Gao, S.-P. and Hasnip, P.J. and Probert, M.I.J. and Perlov, A. and Segall, M.D.}, | |
| month = aug, | |
| year = {2010}, | |
| keywords = {Density functional theory, Electron energy loss spectroscopy, Nonlinear optical materials, Raman spectroscopy}, | |
| pages = {22--35}, | |
| file = {ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XWTMZBAE/science.html:text/html} | |
| } | |
| @article{stotzel_oscillatory_2011, | |
| title = {Oscillatory {Behavior} during the {Catalytic} {Partial} {Oxidation} of {Methane}: {Following} {Dynamic} {Structural} changes of {Palladium} using the {QEXAFS} {Technique}}, | |
| issn = {1932-7447}, | |
| shorttitle = {Oscillatory {Behavior} during the {Catalytic} {Partial} {Oxidation} of {Methane}}, | |
| url = {http://dx.doi.org/10.1021/jp2052294}, | |
| doi = {10.1021/jp2052294}, | |
| abstract = {Pd/Al2O3 catalysts oscillate between ignition and extinction of the catalytic partial oxidation of methane when they are exposed to a 2:1 reaction mixture of methane and oxygen. The oscillations of the catalytic performance and the structure of Pd/Al2O3 catalysts in a fixed-bed reactor were investigated using spatially and time resolved in situ quick scanning X-ray absorption spectroscopy (QEXAFS) with on-line mass spectrometry (MS). The dynamic methane conversion oscillated between an inactive state where only combustion occurred and an active state, after ignition, where partial oxidation of methane as a combination of total oxidation and reforming in the catalytic capillary reactor was observed. This change in catalytic performance was directly linked to changes in the oxidation state of the Pd/Al2O3 catalysts at different positions along the catalytic reactor. During the ignition of the catalytic partial oxidation of methane the catalyst reduced from the end to the beginning of the catalyst bed and oxidized again towards the end as soon as the entire catalyst bed was reduced. On an entirely oxidized catalyst bed only total oxidation of methane was observed and consumed the oxygen until the conditions at the end of the catalyst lead to a reduction of the catalyst bed again and a new cycle began with partial oxidation. Prior to the oxidation of the catalyst, a temporary lattice expansion appeared which could be assigned to carbon intercalation into the palladium lattice. Furthermore, a sintering of the Pd particles at increasing age of the catalyst was observed which lead to a lower oscillation frequency. Effects of particle size, oven temperature and oxygen/methane ratio on the oscillation behavior were studied in detail. The deactivation period (re-oxidation of Pd) was much less influenced by oven temperature than the ignition behavior of the catalytic partial oxidation of methane. This indicates that deactivation is caused by an autoreduction of the palladium at the beginning of the catalyst bed due to the high temperature achieved by total oxidation of methane. | |
| Pd/Al2O3 catalysts oscillate between ignition and extinction of the catalytic partial oxidation of methane when they are exposed to a 2:1 reaction mixture of methane and oxygen. The oscillations of the catalytic performance and the structure of Pd/Al2O3 catalysts in a fixed-bed reactor were investigated using spatially and time resolved in situ quick scanning X-ray absorption spectroscopy (QEXAFS) with on-line mass spectrometry (MS). The dynamic methane conversion oscillated between an inactive state where only combustion occurred and an active state, after ignition, where partial oxidation of methane as a combination of total oxidation and reforming in the catalytic capillary reactor was observed. This change in catalytic performance was directly linked to changes in the oxidation state of the Pd/Al2O3 catalysts at different positions along the catalytic reactor. During the ignition of the catalytic partial oxidation of methane the catalyst reduced from the end to the beginning of the catalyst bed and oxidized again towards the end as soon as the entire catalyst bed was reduced. On an entirely oxidized catalyst bed only total oxidation of methane was observed and consumed the oxygen until the conditions at the end of the catalyst lead to a reduction of the catalyst bed again and a new cycle began with partial oxidation. Prior to the oxidation of the catalyst, a temporary lattice expansion appeared which could be assigned to carbon intercalation into the palladium lattice. Furthermore, a sintering of the Pd particles at increasing age of the catalyst was observed which lead to a lower oscillation frequency. Effects of particle size, oven temperature and oxygen/methane ratio on the oscillation behavior were studied in detail. The deactivation period (re-oxidation of Pd) was much less influenced by oven temperature than the ignition behavior of the catalytic partial oxidation of methane. This indicates that deactivation is caused by an autoreduction of the palladium at the beginning of the catalyst bed due to the high temperature achieved by total oxidation of methane.}, | |
| journal = {J. Phys. Chem. C}, | |
| author = {Stötzel, Jan and Frahm, Ronald and Kimmerle, Bertram and Nachtegaal, Maarten and Grunwaldt, Jan-Dierk}, | |
| year = {2011}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EIXAXSWE/Stötzel et al. - 2011 - Oscillatory Behavior during the Catalytic Partial .pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GIGRKKBS/jp2052294.html:text/html;Oscillatory Behavior during the Catalytic Partial Oxidation of Methane\: Following Dynamic Structural changes of Palladium using the QEXAFS Technique - The Journal of Physical Chemistry C (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9PWD4942/jp2052294.html:text/html} | |
| } | |
| @article{slinko_oscillating_2010, | |
| title = {Oscillating reactions in heterogeneous catalysis: {What} new information can be obtained about reaction mechanisms?}, | |
| volume = {154}, | |
| issn = {0920-5861}, | |
| shorttitle = {Catalytic {Surface} {Science}}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0920586110001835}, | |
| doi = {10.1016/j.cattod.2010.03.016}, | |
| abstract = {This paper demonstrates through a few selected examples including CO oxidation and methane oxidation over metallic catalysts the knowledge that may be obtained from the study of the oscillatory behaviour over supported and massive catalysts under atmospheric pressure conditions. The information about reaction mechanisms that can be obtained from the waveforms of reaction rate oscillations, from the phase shifts between oscillations of different products concentrations, and from visual observations of surface spatiotemporal behaviour is discussed.}, | |
| number = {1–2}, | |
| urldate = {2013-02-06}, | |
| journal = {Catalysis Today}, | |
| author = {Slinko, M.M.}, | |
| month = sep, | |
| year = {2010}, | |
| keywords = {CO oxidation, Ethane oxidation, Methane oxidation, Oscillations, Spatiotemporal behaviour, Synchronisation}, | |
| pages = {38--45} | |
| } | |
| @book{centi_catalysis_2007, | |
| title = {Catalysis for {Renewables}: {From} {Feedstock} to {Energy} {Production}}, | |
| isbn = {3-527-31788-0}, | |
| shorttitle = {Catalysis for {Renewables}}, | |
| publisher = {Wiley-VCH}, | |
| author = {Centi, Gabriele and Santen, Rutger A. van}, | |
| month = oct, | |
| year = {2007} | |
| } | |
| @article{moller_is_2009, | |
| title = {Is oxygen storage in three-way catalysts an equilibrium controlled process?}, | |
| volume = {91}, | |
| issn = {0926-3373}, | |
| url = {http://www.sciencedirect.com/science/article/B6TF6-4W7YXS0-3/2/a938e71e7e4ab4c489a9ef613c7986da}, | |
| doi = {10.1016/j.apcatb.2009.05.003}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}Existing reaction mechanisms for three-way catalysts ignore the oxidation of Ce2O3 by H2O or CO2 and therefore treat oxygen storage on ceria as a kinetically controlled non-equilibrium process. Such mechanisms do not correctly reproduce a number of practically important phenomena.{\textless}br/{\textgreater}Based on transient concentration step experiments, this paper demonstrates that the oxidation of reduced ceria by H2O or CO2 plays an important role for the understanding of the oxygen storage dynamics. The results of the step experiments are well reproduced by a simple three-reaction kinetic model that takes into account the equilibrium character of oxygen storage.{\textless}br/{\textgreater}There are a number of effects that cannot be understood based on the conventional non-equilibrium mechanisms:{\textless}br/{\textgreater}- The oxygen storage capacity is lowered by the presence of H2O and CO2.{\textless}br/{\textgreater}- The oxygen storage capacity depends on the amplitude of the lambda-oscillations.{\textless}br/{\textgreater}- Following a rich-lean step the catalyst emits CO/H2 when there is no CO/H2 in the inlet.{\textless}br/{\textgreater}- Delayed CO/H2 emissions in the so-called fuel cut-off scenario.{\textless}br/{\textgreater}- The capability of the oxygen storage to dump lambda-oscillations, even if the average lambda is slightly rich.{\textless}br/{\textgreater}All these effects are explained and quantitatively predicted by the equilibrium based oxygen storage model.{\textless}/p{\textgreater}}, | |
| number = {1-2}, | |
| urldate = {2011-05-20}, | |
| journal = {Applied Catalysis B: Environmental}, | |
| author = {Möller, Roman and Votsmeier, Martin and Onder, Christopher and Guzzella, Lino and Gieshoff, Jürgen}, | |
| month = sep, | |
| year = {2009}, | |
| keywords = {Ceria, Oxygen storage, Reaction mechanism, simulation, Three-way catalyst}, | |
| pages = {30--38}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PD2FZZEW/Möller et al. - 2009 - Is oxygen storage in three-way catalysts an equili.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/Z5HK6Q62/Möller et al. - 2009 - Is oxygen storage in three-way catalysts an equili:} | |
| } | |
| @article{rossmeisl_modeling_2008-1, | |
| title = {Modeling the electrified solid–liquid interface}, | |
| volume = {466}, | |
| issn = {0009-2614}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0009261408013754}, | |
| doi = {10.1016/j.cplett.2008.10.024}, | |
| abstract = {A detailed atomistic model based on density functional theory calculations is presented of the charged solid–electrolyte interface. Having protons solvated in a water bilayer outside a Pt(1 1 1) slab with excess electrons, we show how the interface capacitance is well described and how the work function can be related directly to the potential scale of the normal hydrogen electrode. We also show how finite-size effects in common periodic slab-type calculations can be avoided in calculations of activation energies and reaction energies for charge transfer reactions, where we use the Heyrovsky reaction for hydrogen oxidation over a Pt(1 1 1) electrode as an example.}, | |
| number = {1–3}, | |
| urldate = {2015-08-10}, | |
| journal = {Chemical Physics Letters}, | |
| author = {Rossmeisl, Jan and Skúlason, Egill and Björketun, Mårten E. and Tripkovic, Vladimir and Nørskov, Jens K.}, | |
| month = nov, | |
| year = {2008}, | |
| pages = {68--71}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/NKX76B9K/Rossmeisl et al. - 2008 - Modeling the electrified solid–liquid interface.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4GFSQXSW/S0009261408013754.html:text/html} | |
| } | |
| @article{parres-esclapez_importance_2010, | |
| title = {On the importance of the catalyst redox properties in the {N}2O decomposition over alumina and ceria supported {Rh}, {Pd} and {Pt}}, | |
| volume = {96}, | |
| issn = {09263373}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&colname=WOS&search_mode=CitingArticles&qid=4&SID=4C6OoBMOPPcKeIIinBN&page=1&doc=1}, | |
| doi = {10.1016/j.apcatb.2010.02.034}, | |
| number = {3-4}, | |
| urldate = {2010-06-10}, | |
| journal = {Applied Catalysis B: Environmental}, | |
| author = {Parres-Esclapez, S. and Illán-Gómez, M.J. and de Lecea, C. Salinas-Martínez and Bueno-López, A.}, | |
| month = jun, | |
| year = {2010}, | |
| pages = {370--378} | |
| } | |
| @article{terrell_database_2012, | |
| title = {Database of atomistic reaction mechanisms with application to kinetic {Monte} {Carlo}}, | |
| volume = {137}, | |
| issn = {00219606}, | |
| url = {http://jcp.aip.org.eaccess.ub.tum.de/resource/1/jcpsa6/v137/i1/p014105_s1}, | |
| doi = {doi:10.1063/1.4730746}, | |
| abstract = {Kinetic Monte Carlo is a method used to model the state-to-state kinetics of atomic systems when all reaction mechanisms and rates are known a priori. Adaptive versions of this algorithm use saddle searches from each visited state so that unexpected and complex reaction mechanisms can also be included. Here, we describe how calculated reaction mechanisms can be stored concisely in a kinetic database and subsequently reused to reduce the computational cost of such simulations. As all accessible reaction mechanisms available in a system are contained in the database, the cost of the adaptive algorithm is reduced towards that of standard kinetic Monte Carlo.}, | |
| number = {1}, | |
| urldate = {2013-08-26}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Terrell, Rye and Welborn, Matthew and Chill, Samuel T. and Henkelman, Graeme}, | |
| month = jul, | |
| year = {2012}, | |
| pages = {014105--014105--7} | |
| } | |
| @article{arampatzis_goal-oriented_2013, | |
| title = {Goal-oriented sensitivity analysis for lattice kinetic {Monte} {Carlo} simulations}, | |
| url = {http://arxiv.org/abs/1311.5710}, | |
| abstract = {In this paper we propose a new class of coupling methods for the sensitivity analysis of high dimensional stochastic systems and in particular for lattice Kinetic Monte Carlo. Sensitivity analysis for stochastic systems is typically based on approximating continuous derivatives with respect to model parameters by the mean value of samples from a finite difference scheme. Instead of using independent samples the proposed algorithm reduces the variance of the estimator by developing a strongly correlated-"coupled"- stochastic process for both the perturbed and unperturbed stochastic processes, defined in a common state space. The novelty of our construction is that the new coupled process depends on the targeted observables, e.g. coverage, Hamiltonian, spatial correlations, surface roughness, etc., hence we refer to the proposed method as \{{\textbackslash}em goal-oriented\} sensitivity analysis. In particular, the rates of the coupled Continuous Time Markov Chain are obtained as solutions to a goal-oriented optimization problem, depending on the observable of interest, by considering the minimization functional of the corresponding variance. We show that this functional can be used as a diagnostic tool for the design and evaluation of different classes of couplings. Furthermore the resulting KMC sensitivity algorithm has an easy implementation that is based on the Bortz--Kalos--Lebowitz algorithm's philosophy, where here events are divided in classes depending on level sets of the observable of interest. Finally, we demonstrate in several examples including adsorption, desorption and diffusion Kinetic Monte Carlo that for the same confidence interval and observable, the proposed goal-oriented algorithm can be two orders of magnitude faster than existing coupling algorithms for spatial KMC such as the Common Random Number approach.}, | |
| urldate = {2013-11-29}, | |
| journal = {arXiv:1311.5710 [math]}, | |
| author = {Arampatzis, Georgios and Katsoulakis, Markos}, | |
| month = nov, | |
| year = {2013}, | |
| keywords = {Mathematics - Numerical Analysis} | |
| } | |
| @article{stamatakis_unraveling_2012, | |
| title = {Unraveling the {Complexity} of {Catalytic} {Reactions} via {Kinetic} {Monte} {Carlo} {Simulation}: {Current} {Status} and {Frontiers}}, | |
| volume = {2}, | |
| shorttitle = {Unraveling the {Complexity} of {Catalytic} {Reactions} via {Kinetic} {Monte} {Carlo} {Simulation}}, | |
| url = {http://dx.doi.org/10.1021/cs3005709}, | |
| doi = {10.1021/cs3005709}, | |
| abstract = {Over the past two decades, the necessity for predictive models of chemical kinetics on catalytic surfaces has motivated the development of ab initio kinetic Monte Carlo (KMC) simulation frameworks. These frameworks have been successfully used to investigate chemistries of academic interest and industrial importance, such as CO oxidation, NO oxidation and reduction, ethylene hydrogenation, CO hydrogenation to ethanol, and water-gas shift. These studies have shed light on the effect of catalyst composition, surface structure, lateral interactions, and operating conditions on the apparent turnover frequency of the chemistries of interest. Yet, extending the existing KMC approaches to study large chemistries on complex catalytic structures poses several challenges. In this review, we discuss the recent milestones in the area of KMC simulation of chemical kinetics on catalytic surfaces and review a number of studies that have furthered our fundamental understanding of specific chemistries. In addition, we provide directions for future research aiming toward incorporating detailed physics and chemistry, as well as assessing and improving the accuracy of KMC methods, toward developing quantitative models of surface kinetics.}, | |
| number = {12}, | |
| urldate = {2016-02-26}, | |
| journal = {ACS Catalysis}, | |
| author = {Stamatakis, Michail and Vlachos, Dionisios G.}, | |
| month = dec, | |
| year = {2012}, | |
| pages = {2648--2663}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZKS63DNZ/Stamatakis and Vlachos - 2012 - Unraveling the Complexity of Catalytic Reactions v.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/D4PW2MPA/cs3005709.html:text/html} | |
| } | |
| @article{sanchez_casalongue_situ_2014, | |
| title = {In {Situ} {Observation} of {Surface} {Species} on {Iridium} {Oxide} {Nanoparticles} during the {Oxygen} {Evolution} {Reaction}}, | |
| copyright = {© 2014 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1521-3757}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/ange.201402311/abstract}, | |
| doi = {10.1002/ange.201402311}, | |
| abstract = {An iridium oxide nanoparticle electrocatalyst under oxygen evolution reaction conditions was probed in situ by ambient-pressure X-ray photoelectron spectroscopy. Under OER conditions, iridium undergoes a change in oxidation state from IrIV to IrV that takes place predominantly at the surface of the catalyst. The chemical change in iridium is coupled to a decrease in surface hydroxide, providing experimental evidence which strongly suggests that the oxygen evolution reaction on iridium oxide occurs through an OOH-mediated deprotonation mechanism.}, | |
| language = {en}, | |
| urldate = {2014-06-03}, | |
| journal = {Angewandte Chemie}, | |
| author = {Sanchez Casalongue, Hernan G. and Ng, May Ling and Kaya, Sarp and Friebel, Daniel and Ogasawara, Hirohito and Nilsson, Anders}, | |
| month = may, | |
| year = {2014}, | |
| keywords = {Elektrochemie, Heterogene Katalyse, Iridiumoxid, Röntgen-Photoelektronenspektroskopie, Sauerstoffentwicklung}, | |
| pages = {n/a--n/a} | |
| } | |
| @article{merz_lithium-promoted_2007, | |
| title = {Lithium-promoted hydrogenation of carbon dioxide to formates by heterobimetallic hydridozinc alkoxide clusters}, | |
| issn = {1364-548X}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2008/cc/b714806b}, | |
| doi = {10.1039/B714806B}, | |
| abstract = {The remarkably distinct reactivity of hydridozinc heterobimetallic cubanes [(HZnOtBu)4−n(thf·LiOtBu)n] 1a–1d towards CO2 is reported—the hydride transfer from Zn–H to CO2 is drastically accelerated in the presence of Li ions in 1b–1d which led to the respective metal formate hydrates; the systems are inspiring models for the selective conversion of water gas into formates on lithium-promoted ZnO supports.}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2015-09-21}, | |
| journal = {Chemical Communications}, | |
| author = {Merz, Klaus and Moreno, Mariluna and Löffler, Elke and Khodeir, Lamy and Rittermeier, Andre and Fink, Karin and Kotsis, Konstantinos and Muhler, Martin and Driess, Matthias}, | |
| month = dec, | |
| year = {2007}, | |
| pages = {73--75}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3BQH9UHQ/Merz et al. - 2007 - Lithium-promoted hydrogenation of carbon dioxide t.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9BXRGBUK/B714806B.html:text/html} | |
| } | |
| @article{montemore_unified_2014, | |
| title = {A {Unified} {Picture} of {Adsorption} on {Transition} {Metals} through {Different} {Atoms}}, | |
| volume = {136}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja504193w}, | |
| doi = {10.1021/ja504193w}, | |
| abstract = {A key issue in catalyst design is understanding how adsorption energies of surface intermediates vary across both different surfaces and various types of adsorbing atoms. In this work, we examine trends in adsorption energies of a wide variety of adsorbates that attach to transition metal surfaces through different atoms (H, C, N, O, F, S, etc.). All adsorption energies, as calculated by density functional theory, have nearly identical dependence on the metal bands (the d-band center and the number of p electrons) and the adsorbates? highest occupied molecular orbital (HOMO) energies. However, the dependence on the adsorbate?surface coupling and the d-band filling varies with the energy of the HOMO. Adsorbates with low HOMOs experience a higher level of Pauli repulsion than those with higher HOMOs. This leads to a classification of adsorbates into two groups, where adsorption energies in each group correlate. Even across the groups, adsorbates with similar HOMO energies are likely to have correlated adsorption energies.}, | |
| number = {26}, | |
| urldate = {2015-04-18}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Montemore, Matthew M. and Medlin, J. Will}, | |
| month = jul, | |
| year = {2014}, | |
| pages = {9272--9275}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IATP38B5/Montemore and Medlin - 2014 - A Unified Picture of Adsorption on Transition Meta.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/J675KRXM/ja504193w.html:text/html} | |
| } | |
| @misc{cfd-online_codes_2013, | |
| type = {Wiki}, | |
| title = {Codes -- {CFD}-{Wiki}, the free {CFD} reference}, | |
| url = {http://www.cfd-online.com/Wiki/Codes}, | |
| urldate = {2013-12-04}, | |
| author = {cfd-online}, | |
| year = {2013} | |
| } | |
| @article{kortluke_oscillation_1998, | |
| title = {Oscillation {Phenomena} {Leading} to {Chaos} in a {Stochastic} {Surface} {Reaction} {Model}}, | |
| volume = {81}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.81.2164}, | |
| doi = {10.1103/PhysRevLett.81.2164}, | |
| abstract = {A microscopic lattice gas model for the CO+NO reaction on Pt(100) is studied by means of Monte Carlo simulations. It shows different kinetical phenomena such as steady state reaction, damped, regular, and irregular oscillations, as well as a transition into chaotical behavior via the Feigenbaum route. Because of its small number of parameters, each with a specific physical meaning, it enables the investigation of the whole parameter regime leading to a deeper insight to the mechanisms which create the oscillations and chaotical behavior.}, | |
| number = {10}, | |
| urldate = {2010-05-04}, | |
| journal = {Physical Review Letters}, | |
| author = {Kortlüke, O. and Kuzovkov, V. N. and von Niessen, W.}, | |
| year = {1998}, | |
| pages = {2164} | |
| } | |
| @article{chandler_statistical_2008, | |
| title = {Statistical mechanics of isomerization dynamics in liquids and the transition state approximation}, | |
| volume = {68}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org.eaccess.ub.tum.de/content/aip/journal/jcp/68/6/10.1063/1.436049}, | |
| doi = {10.1063/1.436049}, | |
| abstract = {In this article, time correlation function methods are used to discuss classical isomerizationreactions of small nonrigid molecules in liquidsolvents. Molecular expressions are derived for a macroscopic phenomenological rate constant. The form of several of these equations depend upon what ensemble is used when performing averages over initial conditions. All of these formulas, however, reduce to one final physical expression whose value is manifestly independent of ensemble. The validity of the physical expression hinges on a separation of time scales and the plateau value problem. The approximations needed to obtain transition state theory are described and the errors involved are estimated. The coupling of the reaction coordinate to the liquid medium provides the dissipation necessary for the existence of a plateau value for the rate constant, but it also leads to failures of Wigner’s fundamental assumption for transition state theory. We predict that for many isomerizationreactions, the transmission coefficient will differ significantly from unity and that the difference will be a strong function of the thermodynamic state of the liquidsolvent.}, | |
| number = {6}, | |
| urldate = {2014-01-13}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Chandler, David}, | |
| month = aug, | |
| year = {2008}, | |
| keywords = {Chemical reaction theory, Chemical thermodynamics, Classical statistical mechanics, Correlation functions, Isomerization, Molecular liquids, Reaction rate constants, Solvents, Transition state theory, Transmission coefficient}, | |
| pages = {2959--2970} | |
| } | |
| @book{yip_handbook_2005, | |
| title = {Handbook of materials modeling}, | |
| isbn = {978-1-4020-3287-5}, | |
| publisher = {シュプリンガー・ジャパン株式会社}, | |
| author = {Yip, Sidney}, | |
| month = jul, | |
| year = {2005} | |
| } | |
| @article{chase_jr_nist-janaf_1998, | |
| title = {{NIST}-{JANAF} {Thermochemical} {Tables}.}, | |
| volume = {9}, | |
| journal = {J. Phys. Chem. Ref. Data}, | |
| author = {Chase Jr, M. W.}, | |
| year = {1998}, | |
| pages = {1}, | |
| file = {Google Scholar Linked Page:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PS2399H4/BiblioDisplay.html:text/html} | |
| } | |
| @article{reuter_first-principles_2006, | |
| title = {First-principles kinetic {Monte} {Carlo} simulations for heterogeneous catalysis: {Application} to the {CO} oxidation at {RuO}\_\{2\}(110)}, | |
| volume = {73}, | |
| shorttitle = {First-principles kinetic {Monte} {Carlo} simulations for heterogeneous catalysis}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.73.045433}, | |
| doi = {10.1103/PhysRevB.73.045433}, | |
| abstract = {We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step, density-functional theory together with transition-state theory is employed to obtain the energetics of the relevant elementary processes. Subsequently the statistical mechanics problem is solved by the kinetic Monte Carlo method, which accounts for the correlations, fluctuations, and spatial distributions of the chemicals at the surface of the catalyst under steady-state conditions. Applying this approach to the catalytic oxidation of CO at RuO2(110), we determine the surface atomic structure and composition in reactive environments ranging from ultra-high vacuum (UHV) to technologically relevant conditions, i.e., up to pressures of several atmospheres and elevated temperatures. We also compute the CO2 formation rates (turnover frequencies). The results are in quantitative agreement with all existing experimental data. We find that the high catalytic activity of this system is intimately connected with a disordered, dynamic surface “phase” with significant compositional fluctuations. In this active state the catalytic function results from a self-regulating interplay of several elementary processes.}, | |
| number = {4}, | |
| urldate = {2012-02-01}, | |
| journal = {Physical Review B}, | |
| author = {Reuter, Karsten and Scheffler, Matthias}, | |
| month = jan, | |
| year = {2006}, | |
| pages = {045433}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DTS5ZEUP/Reuter and Scheffler - 2006 - First-principles kinetic Monte Carlo simulations f.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MUMNAAN3/e045433.html:text/html} | |
| } | |
| @article{anonymous_flexible_2008, | |
| title = {Flexible design should be primary goal.}, | |
| volume = {62}, | |
| abstract = {At "Rebuilding the NHS", a recent Health Service Journal conference in London, Daryl Murphy, a partner at leading architect and health planning specialist for the primary and community care sectors Murphy Philipps, explained how the Department of Health's (DH's) forthcoming HBN 11-01 Health Building Note sets out a "less prescriptive approach" to the design of new primary care and community healthcare facilities.}, | |
| number = {8}, | |
| journal = {Health estate}, | |
| author = {Anonymous}, | |
| month = sep, | |
| year = {2008}, | |
| note = {MEDLINE:18822815}, | |
| pages = {33--4} | |
| } | |
| @article{weckhuysen_snapshots_2002, | |
| title = {Snapshots of a working catalyst: possibilities and limitations of in situ spectroscopy in the field of heterogeneous catalysis}, | |
| volume = {2002}, | |
| issn = {1364-548X}, | |
| shorttitle = {Snapshots of a working catalyst}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2002/cc/b107686h}, | |
| doi = {10.1039/B107686H}, | |
| abstract = {Probing events taking place in a heterogeneous catalyst under reaction conditions has attracted a lot of attention in recent years. It requires the development of characterization techniques and the construction of in situ spectroscopic–reaction cells, which allow the identification of reaction intermediates and active sites in a working catalyst. The ultimate goals are the development of quantitative structure/composition–activity/selectivity relationships and the gathering of fundamental insight in short- and/or long-term deactivation mechanisms of heterogeneous catalysts. The use of in situ infrared, Raman, UV–VIS, electron paramagnetic resonance, nuclear magnetic resonance, X-ray absorption and Mössbauer spectroscopy; the construction of valuable spectroscopic-reaction cells and the possibilities and limitations to monitor real time catalytic events are reviewed. Several case studies describing the use of in situ spectroscopy in catalysis research are discussed.}, | |
| language = {en}, | |
| number = {2}, | |
| urldate = {2014-05-24}, | |
| journal = {Chemical Communications}, | |
| author = {Weckhuysen, Bert M.}, | |
| month = jan, | |
| year = {2002}, | |
| pages = {97--110} | |
| } | |
| @article{epling_overview_2004, | |
| title = {Overview of the {Fundamental} {Reactions} and {Degradation} {Mechanisms} of {NOx} {Storage}/{Reduction} {Catalysts}}, | |
| volume = {46}, | |
| issn = {0161-4940}, | |
| url = {http://www.informaworld.com/10.1081/CR-200031932}, | |
| doi = {10.1081/CR-200031932}, | |
| number = {2}, | |
| urldate = {2010-05-05}, | |
| journal = {Catalysis Reviews: Science and Engineering}, | |
| author = {Epling, William S. and Campbell, Larry E. and Yezerets, Aleksey and Currier, Neal W. and Parks, James E.}, | |
| year = {2004}, | |
| pages = {163} | |
| } | |
| @article{lebegue_electronic_2007, | |
| title = {Electronic structure and properties of the {Fermi} surface of the superconductor {LaOFeP}}, | |
| volume = {75}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.75.035110}, | |
| doi = {10.1103/PhysRevB.75.035110}, | |
| abstract = {The electronic structure of the superconducting material LaOFeP is investigated by means of ab initio calculations using density functional theory. The concept of two-dimensional building blocks as well as Bader analysis are used to obtain more insight about the charge transfer in this layered material. The band structure and the Fermi surface are presented in order to be compared with future experiments. It is found that the intralayer chemical bonding present a significant part of covalency, whereas the interlayer bonding is almost completely ionic. Also, four sheets of the Fermi surface have a significant two-dimensional character.}, | |
| number = {3}, | |
| urldate = {2014-12-21}, | |
| journal = {Physical Review B}, | |
| author = {Lebègue, S.}, | |
| month = jan, | |
| year = {2007}, | |
| pages = {035110}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VTQ8E7E4/PhysRevB.75.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CRE5ZDKF/Lebègue - 2007 - Electronic structure and properties of the Fermi s.pdf:application/pdf} | |
| } | |
| @article{sinfelt_ruthenium-copper:_1988, | |
| title = {Ruthenium-copper: a model bimetallic system for studies of surface chemistry and catalysis}, | |
| volume = {7}, | |
| issn = {0144-235X}, | |
| shorttitle = {Ruthenium-copper}, | |
| url = {http://dx.doi.org/10.1080/01442358809353215}, | |
| doi = {10.1080/01442358809353215}, | |
| abstract = {The combination of metallic elements ruthenium and copper is an intriguing one for studies of the surface chemistry and catalytic properties of bimetallic systems. Although the two metals are completely immiscible in the bulk, they form bimetallic entities in which copper is present on the surface of ruthenium. The initial conclusions about the nature of these entities were derived solely from measurements of chemisorption isotherms and reaction rates on ruthenium-copper catalysts. Later studies of the catalysts using physical probes such as X-ray photoelectron spectroscopy and extended X-ray absorption fine structure provided valuable confirmation of the early conclusions. Eventually, studies were initiated with specimens prepared by vapour deposition of copper on to the surfaces of ruthenium single crystals. These investigations have employed most of the sophisticated probes of modern surface science. As one can readily see from the literature, the ruthenium-copper system has attracted much attention in surface chemistry and catalysis. It has become an important model system for elucidating fundamental questions related to the performance of bimetallic catalysts. This review brings together the results of published work on typical ruthenium-copper catalysts and their single crystal counterparts.}, | |
| number = {4}, | |
| urldate = {2015-10-26}, | |
| journal = {International Reviews in Physical Chemistry}, | |
| author = {Sinfelt, J. H.}, | |
| month = oct, | |
| year = {1988}, | |
| pages = {281--315} | |
| } | |
| @article{peterson_activity_2012, | |
| title = {Activity {Descriptors} for {CO}2 {Electroreduction} to {Methane} on {Transition}-{Metal} {Catalysts}}, | |
| volume = {3}, | |
| issn = {1948-7185}, | |
| url = {http://dx.doi.org/10.1021/jz201461p}, | |
| doi = {10.1021/jz201461p}, | |
| abstract = {The electrochemical reduction of CO2 into hydrocarbons and alcohols would allow renewable energy sources to be converted into fuels and chemicals. However, no electrode catalysts have been developed that can perform this transformation with a low overpotential at reasonable current densities. In this work, we compare trends in binding energies for the intermediates in CO2 electrochemical reduction and present an activity ?volcano? based on this analysis. This analysis describes the experimentally observed variations in transition-metal catalysts, including why copper is the best-known metal electrocatalyst. The protonation of adsorbed CO is singled out as the most important step dictating the overpotential. New strategies are presented for the discovery of catalysts that can operate with a reduced overpotential.}, | |
| number = {2}, | |
| urldate = {2015-08-27}, | |
| journal = {The Journal of Physical Chemistry Letters}, | |
| author = {Peterson, Andrew A. and Nørskov, Jens K.}, | |
| month = jan, | |
| year = {2012}, | |
| pages = {251--258}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HFXMZK9C/Peterson and Nørskov - 2012 - Activity Descriptors for CO2 Electroreduction to M.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7NN2RWSA/jz201461p.html:text/html} | |
| } | |
| @article{sugai_chemisorption_1991, | |
| title = {Chemisorption of {NO} on {Pd}(100), (111) and (110) surfaces studied by {AES}, {UPS} and {XPS}}, | |
| volume = {259}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-46T4TGJ-JN/2/669dfd563aa9b39eeb02766d7bb0bca8}, | |
| doi = {10.1016/0039-6028(91)90529-2}, | |
| abstract = {The adsorption state of NO on the Pd(100), (111) and (110) surfaces in the temperature range of 300-1100 K has been studied by Auger electron spectroscopy (AES), ultraviolet and X-ray photoelectron spectroscopy (UPS, XPS). The experimental results indicate that the adsorbed NO on the (100) surface dissociates partially into N and O atoms and part of the atoms diffuses into the bulk at room temperature. On the (110) and (111) surfaces, NO adsorbs molecularly at room temperature and part of the NO decomposes with a slight increasing of temperature and part of the N and O atom diffuses also into the bulk. The NO dissociation on the Pd surface and the diffusion into the bulk of the N and O atoms take place at lower temperature in the following order: (110), polycrystalline, (111) and (110) surface. On all surfaces, the back-diffusion to the surface of the N and O atoms in the bulk is caused by heating to higher temperature.}, | |
| number = {1-2}, | |
| urldate = {2010-12-19}, | |
| journal = {Surface Science}, | |
| author = {Sugai, Shigeru and Watanabe, Hiroyuki and Kioka, Toshihide and Miki, Hirofumi and Kawasaki, Koji}, | |
| month = dec, | |
| year = {1991}, | |
| pages = {109--115}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XK8U2AJR/Sugai et al. - 1991 - Chemisorption of NO on Pd(100), (111) and (110) su.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/W2H5D236/science.html:text/html} | |
| } | |
| @article{liu_lattice-gas_2004-1, | |
| title = {Lattice-gas modeling of {CO} adlayers on {Pd}(100)}, | |
| volume = {121}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v121/i9/p4352/s1&Agg=doi}, | |
| doi = {10.1063/1.1778134}, | |
| number = {9}, | |
| urldate = {2011-09-12}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Liu, Da-Jiang}, | |
| year = {2004}, | |
| pages = {4352} | |
| } | |
| @article{xu_small_2005, | |
| title = {Small {Pd} {Clusters}, up to the {Tetramer} {At} {Least}, {Are} {Highly} {Mobile} on the {MgO}(100) {Surface}}, | |
| volume = {95}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.95.146103}, | |
| doi = {10.1103/PhysRevLett.95.146103}, | |
| abstract = {Density functional theory calculations predict that small clusters of Pd atoms, containing up to at least four atoms, are highly mobile on the MgO(100) surface with the tetramer having the largest diffusion rate at room temperature—larger than the monomer. Surface vacancies are found, however, to bind the larger clusters strongly enough to trap them. These are important considerations when analyzing the growth and sintering of metal islands on oxide surfaces, in particular, the role of point defects.}, | |
| number = {14}, | |
| urldate = {2013-08-29}, | |
| journal = {Physical Review Letters}, | |
| author = {Xu, Lijun and Henkelman, Graeme and Campbell, Charles T. and Jónsson, Hannes}, | |
| month = sep, | |
| year = {2005}, | |
| pages = {146103} | |
| } | |
| @article{wang_structure_2015-1, | |
| title = {Structure {Sensitivity} in {Oxide} {Catalysis}: {First}-{Principles} {Kinetic} {Monte} {Carlo} {Simulations} for {CO} {Oxidation} at {RuO} \$ \_2 \$(111)}, | |
| shorttitle = {Structure {Sensitivity} in {Oxide} {Catalysis}}, | |
| url = {http://arxiv.org/abs/1508.03697}, | |
| urldate = {2015-11-15}, | |
| journal = {arXiv preprint arXiv:1508.03697}, | |
| author = {Wang, Tongyu and Reuter, Karsten}, | |
| year = {2015}, | |
| file = {[PDF] von arxiv.org:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PUDZWWVM/Wang and Reuter - 2015 - Structure Sensitivity in Oxide Catalysis First-Pr.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DNECPI6V/1508.html:text/html} | |
| } | |
| @article{glassey_energy_2006-1, | |
| title = {Energy partitioning studies of adsorbate repulsion: {Chemisorption} and coadsorption of {CO} and {NO} on the {Pd}(1 1 1) surface}, | |
| volume = {600}, | |
| issn = {0039-6028}, | |
| shorttitle = {Energy partitioning studies of adsorbate repulsion}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602805011507}, | |
| doi = {10.1016/j.susc.2005.10.014}, | |
| abstract = {Hamilton population (HP) analysis—a bond-by-bond partitioning of the electronic energy—is used to elucidate the physical mechanisms by which direct (through-space) and surface-mediated interactions between adsorbates are propagated in ordered CO, NO and mixed CO/NO phases on the Pd(1 1 1) surface. Analysis of ( 3 × 3 ) R 30 ° -CO and NO phases at one-third coverage, c(4 × 2)-2CO, 2NO, and mixed CO/NO phases at half-coverage, and p(2 × 2)-3CO and 3NO phases at high (0.75 ML) coverage demonstrates that, in each case, the interaction between neighboring adsorbates is principally surface-mediated. Within the HP description, direct interactions between neighboring adsorbates are found to be of little consequence, even at high (0.75 ML) adsorbate coverages. At each coverage, the surface-mediated interaction between adsorbates primarily results from a reduction in surface–adsorbate bonding that, in turn, results from the competition between neighboring adsorbates for bonding to individual surface atoms. The magnitude of the surface-mediated interaction is shown to be strongly influenced by the relative orientation of the adsorbates about intervening surface atoms. As such, the surface-mediated interaction between adsorbates is not found to be a simple function of adsorbate separation. The reduction in surface–adsorbate bonding about shared surface atoms is shown to be influenced by the extent to which neighboring adsorbates compete for σ and π bonding with the intervening surface atoms. The extent to which the interaction between neighboring CO and/or NO molecules is mediated by Pd–Pd bonds within the surface is also shown to be a function of the respective ability of CO and NO to act as σ-donors and π-acceptors.}, | |
| number = {1}, | |
| urldate = {2015-03-23}, | |
| journal = {Surface Science}, | |
| author = {Glassey, Wingfield V.}, | |
| month = jan, | |
| year = {2006}, | |
| keywords = {Carbon monoxide, Chemisorption, Coadsorption, Model calculations, Nitrogen monoxide}, | |
| pages = {173--194} | |
| } | |
| @article{lang_electrostatic_1985, | |
| title = {Electrostatic adsorbate-adsorbate interactions: {The} poisoning and promotion of the molecular adsorption reaction}, | |
| volume = {150}, | |
| issn = {0039-6028}, | |
| shorttitle = {Electrostatic adsorbate-adsorbate interactions}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602885902080}, | |
| doi = {10.1016/0039-6028(85)90208-0}, | |
| abstract = {The electrostatic interaction between two adsorbates, and, in particular, between an adsorbed atom and an adsorbed or adsorbing molecule is studied. Based on self-consistent calculations of the electrostatic potential around a series of atoms outside a jellium surface, it is shown that a simple electrostatic interaction can explain a large number of experimental observations concerning the influence of pre-adsorbed atoms on the adsorption rate, stability and adsorption configuration of simple molecules on metal surfaces. The role of pre-adsorbed alkalis as promoters and of electronegative atoms like P, S, Cl and O as poisons for the adsorption of electron acceptor molecules like H2, O2, N2 and CO is discussed, as well as the relative magnitude of the influence of the alkalis and the electronegative atoms. The peculiar effects that pre-adsorbed atoms have on molecules like H2O and NH3 are ascribed to the large intra-molecular electron transfer in these molecules.}, | |
| number = {1}, | |
| urldate = {2015-01-30}, | |
| journal = {Surface Science}, | |
| author = {Lang, N. D. and Holloway, S. and Nørskov, J. K.}, | |
| month = feb, | |
| year = {1985}, | |
| pages = {24--38} | |
| } | |
| @article{heyd_energy_2005, | |
| title = {Energy band gaps and lattice parameters evaluated with the {Heyd}-{Scuseria}-{Ernzerhof} screened hybrid functional}, | |
| volume = {123}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/123/17/10.1063/1.2085170}, | |
| doi = {10.1063/1.2085170}, | |
| abstract = {This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for the prediction of lattice constants and band gaps using a set of 40 simple and binary semiconductors. An extensive analysis of both basis set and relativistic effects is given. Results are compared with established pure density functionals. For lattice constants, HSE outperforms local spin-density approximation (LSDA) with a mean absolute error (MAE) of 0.037 Å for HSE vs 0.047 Å for LSDA. For this specific test set, all pure functionals tested produce MAEs for band gaps of 1.0–1.3 eV, consistent with the very well-known fact that pure functionals severely underestimate this property. On the other hand, HSE yields a MAE smaller than 0.3 eV. Importantly, HSE correctly predicts semiconducting behavior in systems where pure functionals erroneously predict a metal, such as, for instance, Ge. The short-range nature of the exchange integrals involved in HSE calculations makes their computation notably faster than regular hybrid functionals. The current results, paired with earlier work, suggest that HSE is a fast and accurate alternative to established density functionals, especially for solid state calculations.}, | |
| number = {17}, | |
| urldate = {2015-01-05}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Heyd, Jochen and Peralta, Juan E. and Scuseria, Gustavo E. and Martin, Richard L.}, | |
| month = nov, | |
| year = {2005}, | |
| keywords = {Band gap, Density functional theory, III-V semiconductors, Lattice constants, Semiconductors}, | |
| pages = {174101}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CUGA4GGR/Heyd et al. - 2005 - Energy band gaps and lattice parameters evaluated .pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/77WTHKZ5/1.html:text/html} | |
| } | |
| @article{liu_interactions_2010, | |
| title = {Interactions between {Oxygen} {Atoms} on {Pt}(100): {Implications} for {Ordering} during {Chemisorption} and {Catalysis}}, | |
| volume = {11}, | |
| copyright = {Copyright © 2010 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1439-7641}, | |
| shorttitle = {Interactions between {Oxygen} {Atoms} on {Pt}(100)}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/cphc.200900998/abstract}, | |
| doi = {10.1002/cphc.200900998}, | |
| abstract = {We present a DFT analysis of the interactions between chemisorbed oxygen on the unreconstructed (1×1)-Pt(100) surface. These interactions control ordering of O not just for single-species adsorption, but also within O domains during coadsorption and reaction with other species such as CO. The calculations indicate that O prefers bridge sites, as deduced previously. In addition, we find a large difference in the interactions between O at different types of bridge site pairs separated by one lattice constant. There is strong repulsion for pairs separated by a Pt atom, but only a weak interaction for pairs separated by a fourfold hollow site. This finding elucidates the tendency for striped (n×1)-O ordering often observed in chemisorption and reaction studies.}, | |
| language = {en}, | |
| number = {10}, | |
| urldate = {2015-03-08}, | |
| journal = {ChemPhysChem}, | |
| author = {Liu, Da-Jiang and Evans, James W.}, | |
| month = jul, | |
| year = {2010}, | |
| keywords = {Chemisorption, Density functional calculations, Oxygen, Platinum, surface chemistry}, | |
| pages = {2174--2181}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/BDB3BSHT/abstract.html:text/html} | |
| } | |
| @article{yxklinten_atoms_1997, | |
| title = {Atoms embedded in an electron gas: the generalized gradient approximation}, | |
| volume = {55}, | |
| issn = {1402-4896}, | |
| shorttitle = {Atoms embedded in an electron gas}, | |
| url = {http://stacks.iop.org/1402-4896/55/i=4/a=022}, | |
| doi = {10.1088/0031-8949/55/4/022}, | |
| abstract = {The bonding properties of atoms are studied within the atom-in-jellium model. The emphasis is on a comparison between the widely used local-density approximation (LDA) and the generalized-gradient approximation (GGA-PW91) for the electron exchange and correlation interactions. The analysis shows that the GGA is more able to account for energy differences due to changes in electron density gradients (in mainly the valence shells), as the free atom is immersed into an electron gas, than the LDA. GGA lowers the energies for free atoms and thus reduces the overbinding present in LDA. Results are presented for a large fraction of the periodic system. The present work provide GGA basic parameters for the effective-medium theory (EMT), which is a glue-scheme method versatile for large systems of interacting atoms, and additional positive tests of the usefulness of GGA in density-functional calculations, showing it to pave the way towards chemical accuracy.}, | |
| language = {en}, | |
| number = {4}, | |
| urldate = {2016-02-25}, | |
| journal = {Physica Scripta}, | |
| author = {Yxklinten, U. and Hartford, J. and Holmquist, T.}, | |
| year = {1997}, | |
| pages = {499}, | |
| file = {IOP Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/VNNV9BDG/Yxklinten et al. - 1997 - Atoms embedded in an electron gas the generalized.pdf:application/pdf} | |
| } | |
| @article{hammer_electronic_1995, | |
| title = {Electronic factors determining the reactivity of metal surfaces}, | |
| volume = {343}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602896800070}, | |
| number = {3}, | |
| urldate = {2015-12-11}, | |
| journal = {Surface Science}, | |
| author = {Hammer, B. and Nørskov, J. K.}, | |
| year = {1995}, | |
| pages = {211--220}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8DGDDKRE/login.html:text/html} | |
| } | |
| @article{matera_transport_2010, | |
| title = {Transport limitations and bistability for in situ {CO} oxidation at {RuO}\_\{2\}(110) : {First}-principles based multiscale modeling}, | |
| volume = {82}, | |
| shorttitle = {Transport limitations and bistability for in situ {CO} oxidation at {RuO}\_\{2\}(110)}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.82.085446}, | |
| doi = {10.1103/PhysRevB.82.085446}, | |
| abstract = {We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction chemistry into a fluid dynamical treatment of the macroscale flow structures in the reactor. The approach is applied to a stagnation flow field in front of a single-crystal model catalyst using the CO oxidation at RuO2(110) as representative example. Our simulations show how heat and mass transfer effects can readily mask the intrinsic reactivity at gas-phase conditions typical for modern in situ experiments. For a range of gas-phase conditions we furthermore obtain multiple steady states that arise solely from the coupling of gas-phase transport and surface kinetics. This additional complexity needs to be accounted for when aiming to use dedicated in situ experiments to establish an atomic-scale understanding of the function of heterogeneous catalysts at technologically relevant gas-phase conditions.}, | |
| number = {8}, | |
| urldate = {2011-03-16}, | |
| journal = {Physical Review B}, | |
| author = {Matera, Sebastian and Reuter, Karsten}, | |
| year = {2010}, | |
| pages = {085446}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KCUTUEU5/e085446.html:text/html} | |
| } | |
| @article{wellendorff_density_2012, | |
| title = {Density functionals for surface science: {Exchange}-correlation model development with {Bayesian} error estimation}, | |
| volume = {85}, | |
| shorttitle = {Density functionals for surface science}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.85.235149}, | |
| doi = {10.1103/PhysRevB.85.235149}, | |
| abstract = {A methodology for semiempirical density functional optimization, using regularization and cross-validation methods from machine learning, is developed. We demonstrate that such methods enable well-behaved exchange-correlation approximations in very flexible model spaces, thus avoiding the overfitting found when standard least-squares methods are applied to high-order polynomial expansions. A general-purpose density functional for surface science and catalysis studies should accurately describe bond breaking and formation in chemistry, solid state physics, and surface chemistry, and should preferably also include van der Waals dispersion interactions. Such a functional necessarily compromises between describing fundamentally different types of interactions, making transferability of the density functional approximation a key issue. We investigate this trade-off between describing the energetics of intramolecular and intermolecular, bulk solid, and surface chemical bonding, and the developed optimization method explicitly handles making the compromise based on the directions in model space favored by different materials properties. The approach is applied to designing the Bayesian error estimation functional with van der Waals correlation (BEEF–vdW), a semilocal approximation with an additional nonlocal correlation term. Furthermore, an ensemble of functionals around BEEF–vdW comes out naturally, offering an estimate of the computational error. An extensive assessment on a range of data sets validates the applicability of BEEF–vdW to studies in chemistry and condensed matter physics. Applications of the approximation and its Bayesian ensemble error estimate to two intricate surface science problems support this.}, | |
| number = {23}, | |
| urldate = {2014-12-11}, | |
| journal = {Physical Review B}, | |
| author = {Wellendorff, Jess and Lundgaard, Keld and Møgelhøj, Andreas and Petzold, Vivien and Landis, David and Nørskov, Jens and Bligaard, Thomas and Jacobsen, Karsten}, | |
| month = jun, | |
| year = {2012}, | |
| pages = {235149}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DHZDTZBT/PhysRevB.85.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/J5QHVG77/Wellendorff et al. - 2012 - Density functionals for surface science Exchange-.pdf:application/pdf} | |
| } | |
| @article{altman_reaction_2003, | |
| title = {The reaction of propene with oxygen-covered {Pd}(1 0 0)}, | |
| volume = {547}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/B6TVX-49TRFV1-4/2/06b17aca9ad4ee4ab36dccd3c7b90386}, | |
| doi = {10.1016/j.susc.2003.10.010}, | |
| abstract = {The effect of oxygen coverage and surface structure on the total oxidation of propene over Pd(1 0 0) was studied using temperature-programmed reaction (TPR), isothermal kinetic measurements, low energy electron diffraction (LEED), and scanning tunneling microscopy (STM). TPR revealed CO2 production peaks at 430 and 550 K. When the surface was covered by chemisorbed oxygen in (2 × 2) structures the 550 K peak dominated, while only the 430 K peak was seen at low propene doses and high oxygen coverages ({\textasciitilde}0.8 ML) where a ()R27° reconstruction covered the surface. Regardless of the oxygen coverage, water desorbed at 430 K indicating that the 550 K CO2 peak was due to oxidation of C deposited by propene dissociation. The initial propene sticking coefficient at 330 K was a factor of five greater for (2 × 2)-O surfaces than for the ()R27°-O surface, thus the lower activation energy pathway favored at high oxygen coverages did not necessarily translate into higher reaction rates. Above 450 K, the isothermal kinetic measurements showed that the reaction rate increases with decreasing oxygen coverage until the reaction becomes starved for oxygen. LEED measurements showed that the rate increases as the ()R27° structure is replaced by the (2 × 2) structures. At lower temperatures, however, the oxidation rate of C deposited on the surface by propene dissociation at low oxygen coverages is slow and so higher rates were seen at high oxygen coverages. At room temperature, STM images showed that propene initially slowly randomly adsorbs atop the ()R27° surface. As the propene coverage increased, however, adsorbates tended to cluster together forming disordered regions; as the surface disordered the adsorption rate increased. At 550 K, STM movies recorded during propene exposure to oxygen-covered surfaces showed the slow removal of ()R27° domains followed by rapid dissolution of islands formed during oxygen adsorption. The results indicate that oxidizing the Pd surface affects hydrocarbon oxidation in two opposing ways: it decreases the hydrocarbon adsorption probability but also favors an easier oxidation pathway once the molecules adsorb.}, | |
| number = {1-2}, | |
| urldate = {2009-08-17}, | |
| journal = {Surface Science}, | |
| author = {Altman, E. I.}, | |
| month = dec, | |
| year = {2003}, | |
| keywords = {Alkenes, Chemisorption, Low energy electron diffraction (LEED), Oxidation, Oxygen, Palladium, Scanning tunneling microscopy, Thermal desorption}, | |
| pages = {108--126} | |
| } | |
| @article{clark_first_2005, | |
| title = {First principles methods using {CASTEP}}, | |
| volume = {220}, | |
| issn = {0044-2968}, | |
| url = {http://www.oldenbourg-link.com/doi/abs/10.1524/zkri.220.5.567.65075}, | |
| doi = {10.1524/zkri.220.5.567.65075}, | |
| number = {5-6-2005}, | |
| urldate = {2010-11-04}, | |
| journal = {Zeitschrift für Kristallographie}, | |
| author = {Clark, Stewart J. and Segall, Matthew D. and Pickard, Chris J. and Hasnip, Phil J. and Probert, Matt I. J. and Refson, Keith and Payne, Mike C.}, | |
| month = may, | |
| year = {2005}, | |
| pages = {567--570}, | |
| file = {oldenbourg-link | First principles methods using CASTEP:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XGN997XR/zkri.220.5.567.html:text/html} | |
| } | |
| @article{li_co2_2012-1, | |
| title = {{CO}2 {Reduction} at {Low} {Overpotential} on {Cu} {Electrodes} {Resulting} from the {Reduction} of {Thick} {Cu}2O {Films}}, | |
| volume = {134}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja3010978}, | |
| doi = {10.1021/ja3010978}, | |
| abstract = {Modified Cu electrodes were prepared by annealing Cu foil in air and electrochemically reducing the resulting Cu2O layers. The CO2 reduction activities of these electrodes exhibited a strong dependence on the initial thickness of the Cu2O layer. Thin Cu2O layers formed by annealing at 130 °C resulted in electrodes whose activities were indistinguishable from those of polycrystalline Cu. In contrast, Cu2O layers formed at 500 °C that were ≥??3 ?m thick resulted in electrodes that exhibited large roughness factors and required 0.5 V less overpotential than polycrystalline Cu to reduce CO2 at a higher rate than H2O. The combination of these features resulted in CO2 reduction geometric current densities {\textgreater}1 mA/cm2 at overpotentials {\textless}0.4 V, a higher level of activity than all previously reported metal electrodes evaluated under comparable conditions. Moreover, the activity of the modified electrodes was stable over the course of several hours, whereas a polycrystalline Cu electrode exhibited deactivation within 1 h under identical conditions. The electrodes described here may be particularly useful for elucidating the structural properties of Cu that determine the distribution between CO2 and H2O reduction and provide a promising lead for the development of practical catalysts for electrolytic fuel synthesis.}, | |
| number = {17}, | |
| urldate = {2015-09-30}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Li, Christina W. and Kanan, Matthew W.}, | |
| month = may, | |
| year = {2012}, | |
| pages = {7231--7234}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/D7V8RBUC/Li and Kanan - 2012 - CO2 Reduction at Low Overpotential on Cu Electrode.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/ZMQ45ZTP/ja3010978.html:text/html} | |
| } | |
| @article{eiswirth_oscillating_1996, | |
| title = {Oscillating {Langmuir}−{Hinshelwood} {Mechanisms}}, | |
| volume = {100}, | |
| issn = {0022-3654}, | |
| url = {http://dx.doi.org/10.1021/jp961688y}, | |
| doi = {10.1021/jp961688y}, | |
| abstract = {Sufficient and necessary conditions for the occurrence of a Hopf bifurcation in chemical reaction mechanisms are presented using the formalism of stoichiometric networks. The conditions are applied to determine the mechanistic basis of chemical oscillations in isothermal surface reactions. Realistic examples are given for the different oscillatory mechanisms.}, | |
| number = {49}, | |
| urldate = {2012-11-15}, | |
| journal = {The Journal of Physical Chemistry}, | |
| author = {Eiswirth, M. and Bürger, J. and Strasser, P. and Ertl, G.}, | |
| month = jan, | |
| year = {1996}, | |
| pages = {19118--19123} | |
| } | |
| @article{liu_atomistic_2009, | |
| title = {Atomistic and multiscale modeling of {CO}-oxidation on {Pd}(1 0 0) and {Rh}(1 0 0): {From} nanoscale fluctuations to mesoscale reaction fronts}, | |
| volume = {603}, | |
| issn = {0039-6028}, | |
| shorttitle = {Atomistic and multiscale modeling of {CO}-oxidation on {Pd}(1 0 0) and {Rh}(1 0 0)}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602809000673}, | |
| doi = {16/j.susc.2008.10.058}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}We describe recent developments in realistic multisite lattice-gas modeling of CO-oxidation on the unreconstructed (1 0 0) surfaces of Pd and Rh. Such models must incorporate the following features: multiple adsorption sites for CO; numerous short-ranged repulsive adspecies interactions; very high CO mobility and significant O mobility on the surface; and the appropriate Langmuir-Hinshelwood adsorption-desorption and reaction dynamics and energetics. The preferred binding site for CO depends on the substrate: bridge sites for Pd(1 0 0), and on-top sites for Rh(1 0 0). These models can address fundamental aspects of behavior for extended single-crystal surfaces: ordering and temperature-programmed-desorption for single-adspecies systems; mixed adlayer ordering and reactive steady-states as well as temperature-programmed-reaction for the two-adspecies reaction system. Such modeling is also effective in analyzing fluctuation effects for CO-oxidation in nanoscale systems, e.g., Field-Emitter-Tips or supported nanoclusters. A separate challenge is to incorporate this type of realistic atomistic-level description into a multiscale treatment of mesoscale spatial pattern formation and reaction front propagation where characteristic lengths are on the order of microns. This can be achieved within a heterogeneous coupled lattice-gas (HCLG) simulation approach which also requires as input a precise treatment of chemical diffusion in the mixed interacting adlayer.{\textless}/p{\textgreater}}, | |
| number = {10-12}, | |
| urldate = {2011-08-08}, | |
| journal = {Surface Science}, | |
| author = {Liu, Da-Jiang and Evans, J.W.}, | |
| month = jun, | |
| year = {2009}, | |
| keywords = {CO-oxidation, Fluctuations and reaction fronts, Kinetic Monte Carlo simulation, Lattice-gas and multiscale modeling}, | |
| pages = {1706--1716}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RD7DFBMV/Liu and Evans - 2009 - Atomistic and multiscale modeling of CO-oxidation .pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/XB8P2FZ7/Liu and Evans - 2009 - Atomistic and multiscale modeling of CO-oxidation:} | |
| } | |
| @article{slavinskaya_structural_2011, | |
| title = {Structural and chemical states of palladium in {Pd}/{Al}2O3 catalysts under self-sustained oscillations in reaction of {CO} oxidation}, | |
| volume = {401}, | |
| issn = {0926-860X}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0926860X11002675}, | |
| doi = {16/j.apcata.2011.05.001}, | |
| abstract = {{\textless}p{\textgreater}{\textless}br/{\textgreater}Pd/Al2O3 supported catalysts, differed in the initial structural and chemical states of palladium, were examined for the possible existence of self-sustained oscillations in the reaction of CO oxidation under temperature-programmed and isothermal modes using plug flow reactor at ambient pressure and CO and O2 concentration of 0.2 and 1.0 vol\%, respectively. The supported samples after the action of reaction mixture were characterized using the HRTEM and XPS methods. The catalysts, calcined at relatively low temperatures 450 °C, cannot induce the self-sustained oscillation phenomena in the reaction of CO oxidation. The calcination at 800 °C yields highly dispersed particles of Pd0 and PdO in the catalysts with sizes varying between 2-3 and 10-20 nm, respectively. In this case self-sustained oscillations (SO) of the CO oxidation appeared in the region of middle CO conversions. In the catalyst calcined at 1000 °C, PdO is formed as large particles with sizes 20-100 nm. During prolonged self-sustained oscillations under isothermal conditions with varying CO concentrations in the reaction mixture, particles with "core-shell" structures are formed, where the cores are PdO and the shells are a Pd0 clusters ordered along a specific direction due to an epitaxy on PdO. Calcination at 1200 °C results in the formation of large Pd0 particles with sizes {\textgreater}=200 nm. During prolonged self-sustained oscillations with varying CO concentrations under isothermal conditions, the reaction mixture causes destruction of the above particles to yield palladium particles with core-shell structures; in this case the cores are Pd0, and the shells are PdO layers.{\textless}/p{\textgreater}}, | |
| number = {1-2}, | |
| urldate = {2011-07-11}, | |
| journal = {Applied Catalysis A: General}, | |
| author = {Slavinskaya, E.M. and Stonkus, O.A. and Gulyaev, R.V. and Ivanova, A.S. and Zaikovskii, V.I. and Kuznetsov, P.A. and Boronin, A.I.}, | |
| month = jul, | |
| year = {2011}, | |
| keywords = {Alumina, Catalysis, CO oxidation, Core-shell structure, HRTEM, Palladium, Self-sustained oscillations, XPS}, | |
| pages = {83--97}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FMC5HXKV/Slavinskaya et al. - 2011 - Structural and chemical states of palladium in Pd.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/KAA97KUM/Slavinskaya et al. - 2011 - Structural and chemical states of palladium in Pd:} | |
| } | |
| @article{vojvodic_electronic_2013, | |
| title = {Electronic {Structure} {Effects} in {Transition} {Metal} {Surface} {Chemistry}}, | |
| volume = {57}, | |
| issn = {1022-5528, 1572-9028}, | |
| url = {http://link.springer.com/article/10.1007/s11244-013-0159-2}, | |
| doi = {10.1007/s11244-013-0159-2}, | |
| abstract = {Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that define the band-structure and its position are shown to force the very late transition metals to change shape abruptly. This induces variations in bond-strengths, which are not captured by the simple but successful d-band model. We demonstrate that these variations can be recaptured by a slight modification of the descriptor.}, | |
| language = {en}, | |
| number = {1-4}, | |
| urldate = {2015-11-20}, | |
| journal = {Topics in Catalysis}, | |
| author = {Vojvodic, A. and Nørskov, J. K. and Abild-Pedersen, F.}, | |
| month = nov, | |
| year = {2013}, | |
| keywords = {Adsorption, Catalysis, Characterization and Evaluation of Materials, d-Band model, DFT, Electronic structure, Industrial Chemistry/Chemical Engineering, Newns–Anderson model, Pharmacy, Physical chemistry}, | |
| pages = {25--32}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UQ6A2R33/s11244-013-0159-2.html:text/html} | |
| } | |
| @article{rogal_reweighted_2010, | |
| title = {The reweighted path ensemble}, | |
| volume = {133}, | |
| issn = {00219606}, | |
| url = {http://link.aip.org/link/JCPSA6/v133/i17/p174109/s1&Agg=doi}, | |
| doi = {10.1063/1.3491817}, | |
| number = {17}, | |
| urldate = {2010-11-10}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Rogal, Jutta and Lechner, Wolfgang and Juraszek, Jarek and Ensing, Bernd and Bolhuis, Peter G.}, | |
| year = {2010}, | |
| pages = {174109} | |
| } | |
| @article{herbschleb_reactorstm:_2014, | |
| title = {The {ReactorSTM}: {Atomically} resolved scanning tunneling microscopy under high-pressure, high-temperature catalytic reaction conditions}, | |
| volume = {85}, | |
| issn = {0034-6748, 1089-7623}, | |
| shorttitle = {The {ReactorSTM}}, | |
| url = {http://scitation.aip.org/content/aip/journal/rsi/85/8/10.1063/1.4891811}, | |
| doi = {10.1063/1.4891811}, | |
| abstract = {To enable atomic-scale observations of model catalysts under conditions approaching those used by the chemical industry, we have developed a second generation, high-pressure, high-temperature scanning tunneling microscope (STM): the ReactorSTM. It consists of a compact STM scanner, of which the tip extends into a 0.5 ml reactor flow-cell, that is housed in a ultra-high vacuum (UHV) system. The STM can be operated from UHV to 6 bars and from room temperature up to 600 K. A gas mixing and analysis system optimized for fast response times allows us to directly correlate the surface structure observed by STM with reactivity measurements from a mass spectrometer. The in situ STM experiments can be combined with ex situ UHV sample preparation and analysis techniques, including ion bombardment, thin film deposition, low-energy electron diffraction and x-ray photoelectron spectroscopy. The performance of the instrument is demonstrated by atomically resolved images of Au(111) and atom-row resolution on Pt(110), both under high-pressure and high-temperature conditions.}, | |
| number = {8}, | |
| urldate = {2016-08-08}, | |
| journal = {Review of Scientific Instruments}, | |
| author = {Herbschleb, C. T. and Tuijn, P. C. van der and Roobol, S. B. and Navarro, V. and Bakker, J. W. and Liu, Q. and Stoltz, D. and Cañas-Ventura, M. E. and Verdoes, G. and Spronsen, M. A. van and Bergman, M. and Crama, L. and Taminiau, I. and Ofitserov, A. and Baarle, G. J. C. van and Frenken, J. W. M.}, | |
| month = aug, | |
| year = {2014}, | |
| keywords = {Flow visualization, High pressure, Sample handling, Scanning tunneling microscopy, Vacuum chambers}, | |
| pages = {083703}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/2IMSQZI5/Herbschleb et al. - 2014 - The ReactorSTM Atomically resolved scanning tunne.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HVZXW2JZ/1.html:text/html} | |
| } | |
| @article{fichthorn_theoretical_1991-1, | |
| title = {Theoretical foundations of dynamical {Monte} {Carlo} simulations}, | |
| volume = {95}, | |
| url = {http://link.aip.org/link/?JCP/95/1090/1}, | |
| doi = {10.1063/1.461138}, | |
| number = {2}, | |
| urldate = {2009-05-26}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Fichthorn, Kristen A. and Weinberg, W. H.}, | |
| month = jul, | |
| year = {1991}, | |
| keywords = {CHEMICAL PHYSICS, DYNAMICAL SYSTEMS, HAMILTONIANS, MONTE CARLO METHOD, POISSON EQUATION, TRANSITION PROBABILITIES}, | |
| pages = {1090--1096}, | |
| annote = {Seminal paper on kMC. Good introduction. Somewhat consusing wording in last section.} | |
| } | |
| @article{lu_pattern_2005, | |
| title = {Pattern {Recognition} on the {Structure}−{Activity} {Relationship} of {Nano} {Pt}−{Ru} {Catalysts}: {Methodology} and {Preliminary} {Demonstration}}, | |
| volume = {109}, | |
| issn = {1520-6106}, | |
| shorttitle = {Pattern {Recognition} on the {Structure}−{Activity} {Relationship} of {Nano} {Pt}−{Ru} {Catalysts}}, | |
| url = {http://dx.doi.org/10.1021/jp050700w}, | |
| doi = {10.1021/jp050700w}, | |
| abstract = {The activity of nano Pt?Ru catalysts is a multivariate function of particle size, alloyed degree, oxide composition, and so forth. The monodependencies of catalytic activity on individual structure parameters (structure?activity relationship, SAR) are of great importance but, unfortunately, unobtainable in practical measurements. A pattern-recognition methodology is proposed for the first time to extract SAR information from all of the relative experimental data, which we hope will cast new light on the in-depth understanding of this important catalyst. As a preliminary demonstration, a multivariate linear regression and a generalized regression neural network were applied to analyze a small data set for methanol oxidation. It was found that both increasing the content of hydrous ruthenium oxides and decreasing the particle size would benefit the catalytic activity, whereas the effect of the Pt?Ru alloy degree turned out to be unremarkable.}, | |
| number = {18}, | |
| urldate = {2015-03-04}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Lu, Qingye and Yang, Bo and Zhuang, Lin and Lu, Juntao}, | |
| month = may, | |
| year = {2005}, | |
| pages = {8873--8879}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SIBADT4J/Lu et al. - 2005 - Pattern Recognition on the Structure−Activity Rela.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/H33UHQ8W/jp050700w.html:text/html} | |
| } | |
| @article{monine_realistic_2004, | |
| title = {A realistic kinetic {Monte} {Carlo} simulation of the faceting of a {Pt}(110) surface under reaction conditions}, | |
| volume = {121}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/121/22/10.1063/1.1808417}, | |
| doi = {10.1063/1.1808417}, | |
| abstract = {The faceting process on Pt(110) is studied with the help of a kinetic Monte Carlo model taking into account realistic Pt–Pt, Pt–CO, and Pt–O interactions. The activation energies of the allowed atomic steps are estimated using available computational and experimental data. The model well reproduces the region in the parameter space where faceting occurs. Under kinetic instability conditions, the simulated faceted pattern forms a periodic hill and valley structure with a lateral periodicity of ∼140–170 Å, which is comparable with experimental data. The simulations reproduce the development of faceting on a realistic time scale.}, | |
| number = {22}, | |
| urldate = {2015-03-08}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Monine, M. I. and Pismen, L. M. and Imbihl, R.}, | |
| month = dec, | |
| year = {2004}, | |
| keywords = {Activation energies, Atom surface interactions, Monte Carlo methods, Reaction kinetics modeling, Surface reactions}, | |
| pages = {11332--11344}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MJC5CQZK/Monine et al. - 2004 - A realistic kinetic Monte Carlo simulation of the .pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6H9FDZMT/1.html:text/html} | |
| } | |
| @article{bagus_electric_1991, | |
| title = {Electric field effects on the surface—adsorbate interaction: cluster model studies}, | |
| volume = {36}, | |
| issn = {0013-4686}, | |
| shorttitle = {Electric field effects on the surface—adsorbate interaction}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0013468691850242}, | |
| doi = {10.1016/0013-4686(91)85024-2}, | |
| abstract = {The effects of external electric fields on the properties of halogens, F, Cl, and Br. chemisorbed on Ag(111) surfaces and of CO chemisorbed on Cu(100) and Pd(100) have been investigated theoretically. These studies have been based on the use of ab initio electronic wavefunctions for cluster models of the adsorbate—substrate system. An applied electric field induces a large change in the bond distance above the surface for an ionic adsorbate, eg X/Ag(111), X = F, Cl, or Br. However, it has only a very small effect on the metalCO and CO bond distances for covalently bonded CO/Cu(100) and CO/Pd(100). An applied field also induces large shifts in the halogen—substrate vibrational frequency for X/Ag(111), ω(AgX), and in the CO stretch, ω(CO). Two concepts are developed to explain the shifts in the adsorbate vibrational frequencies. The first of these is a “wall” effect which is shown to apply for both halogens and CO. The wall effect involves the non-bonding penetration of the surface charge by the adsorbate. As this penetration increases, the frequency shifts to larger values and as the penetration decreases the frequency shifts to smaller values. For covalently bonded CO, there is an additional effect due to the π back-donation from the substrate to CO (2π*). The field-induced shifts in ω(AgX) arise from changes in the wall effect because the field moves the halogen toward or away from the surface, depending on the sign of the field. The wall effect is not important for field-induced shifts in ω(CO) because the field does not significantly change the CO distance. Further, the field does not significantly change the substrate π back-donation. The origin of the ω(CO) shifts is the electrostatic interaction of the electric field with the CO dipole moment; this interaction can be treated, to a good approximation, with first-order perturbation theory. In our studies, we have not found any evidence that the field causes changes in the metal—halogen or metalCO chemical bonding.}, | |
| number = {11–12}, | |
| urldate = {2015-02-02}, | |
| journal = {Electrochimica Acta}, | |
| author = {Bagus, P. S. and Pacchioni, G.}, | |
| year = {1991}, | |
| keywords = {Chemisorption, cluster models, vibrational frequency, wall effect., wavefunctions}, | |
| pages = {1669--1675}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4HEPCAHR/Bagus and Pacchioni - 1991 - Electric field effects on the surface—adsorbate in.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3XRI5W2C/0013468691850242.html:text/html} | |
| } | |
| @article{cohen_fractional_2008, | |
| title = {Fractional charge perspective on the band gap in density-functional theory}, | |
| volume = {77}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.77.115123}, | |
| doi = {10.1103/PhysRevB.77.115123}, | |
| abstract = {The calculation of the band gap by density-functional theory (DFT) is examined by considering the behavior of the energy as a function of number of electrons. It is explained that the incorrect band-gap prediction with most approximate functionals originates mainly from errors in describing systems with fractional charges. Formulas for the energy derivatives with respect to number of electrons are derived, which clarify the role of optimized effective potentials in prediction of the band gap. Calculations with a recent functional that has much improved behavior for fractional charges give a good prediction of the energy gap and also εHOMO≃−I for finite systems. Our results indicate that it is possible, within DFT, to have a functional whose eigenvalues or derivatives accurately predict the band gap.}, | |
| number = {11}, | |
| urldate = {2015-04-15}, | |
| journal = {Physical Review B}, | |
| author = {Cohen, Aron J. and Mori-Sánchez, Paula and Yang, Weitao}, | |
| month = mar, | |
| year = {2008}, | |
| pages = {115123}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3IFF92VG/PhysRevB.77.html:text/html} | |
| } | |
| @book{santen_molecular_2009, | |
| title = {Molecular {Heterogeneous} {Catalysis}: {A} {Conceptual} and {Computational} {Approach}}, | |
| isbn = {978-3-527-60834-8}, | |
| shorttitle = {Molecular {Heterogeneous} {Catalysis}}, | |
| abstract = {An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.}, | |
| language = {en}, | |
| publisher = {John Wiley \& Sons}, | |
| author = {Santen, Rutger A. van and Neurock, Matthew}, | |
| month = jun, | |
| year = {2009}, | |
| keywords = {Science / Chemistry / General, Science / Chemistry / Physical \& Theoretical} | |
| } | |
| @article{evans_surface_1993-1, | |
| title = {Surface self-diffusion barrier of {Pd}(100) from low-energy electron diffraction}, | |
| volume = {298}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/003960289390051K}, | |
| doi = {10.1016/0039-6028(93)90051-K}, | |
| abstract = {The diffusion barrier for Pd/Pd(100) is determined via LEED experiments independently from: (i) the onset of temperature variation of the Bragg intensity in both deposition and annealing experiments; and (ii) comparison of experimental and model values for the ring diameter of the diffuse diffraction profile at a single higher temperature in the nucleation-and-growth regime. A value of 12–14 {\textless}img height="30" border="0" style="vertical-align:bottom" width="66" alt="View the MathML source" title="View the MathML source" src="http://origin-ars.els-cdn.com/content/image/1-s2.0-003960289390051K-si1.gif"{\textgreater} is consistently obtained.}, | |
| number = {2–3}, | |
| urldate = {2014-05-14}, | |
| journal = {Surface Science}, | |
| author = {Evans, J. W. and Flynn-Sanders, D. K. and Thiel, P. A.}, | |
| month = dec, | |
| year = {1993}, | |
| pages = {378--383} | |
| } | |
| @article{banerjee_effect_2000, | |
| title = {Effect of the size-induced structural transformation on the band gap in {CdS} nanoparticles}, | |
| volume = {12}, | |
| issn = {0953-8984}, | |
| url = {http://iopscience.iop.org/0953-8984/12/50/325}, | |
| doi = {10.1088/0953-8984/12/50/325}, | |
| abstract = {The interrelation between particle size, crystal structure and optical properties in semiconductor quantum dots has elicited widespread interest. We report the first attempt at relating the size-induced transformation from a hexagonal to a cubic structure in CdS nanoparticles to a change in the band gap. CdS nanoparticles with particle size in the 0.7-10?nm range were prepared by chemical precipitation using thiophenol as a capping agent. Whereas the band gap for bulk hexagonal CdS is about 2.5?eV, that for 1?nm cubic CdS nanoparticles was found to be almost 3.9?eV. We also suggest a simple mechanism (based on the periodic insertion of stacking faults) for the transformation from the cubic zinc blende structure to the hexagonal wurtzite structure.}, | |
| language = {en}, | |
| number = {50}, | |
| urldate = {2015-03-03}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Banerjee, R. and Jayakrishnan, R. and Banerjee, R. and Ayyub, P.}, | |
| month = dec, | |
| year = {2000}, | |
| pages = {10647}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/AZ2UVRC2/Banerjee et al. - 2000 - Effect of the size-induced structural transformati.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9DB4SRJC/325.html:text/html} | |
| } | |
| @article{nielsen_kinetics_2015-1, | |
| title = {Kinetics of {Zeolite} {Dealumination}: {Insights} from {H}-{SSZ}-13}, | |
| shorttitle = {Kinetics of {Zeolite} {Dealumination}}, | |
| url = {http://dx.doi.org/10.1021/acscatal.5b01496}, | |
| doi = {10.1021/acscatal.5b01496}, | |
| abstract = {When zeolite catalysts are subjected to steam at high temperatures, a permanent loss of activity happens, because of the loss of aluminum from the framework. This dealumination is a complex process involving the hydrolysis of four Al?O bonds. This work addresses the dealumination from a theoretical point of view, modeling the kinetics in zeolite H-SSZ-13 to gain insights that can extend to other zeolites. We employ periodic density functional theory (DFT) to obtain free-energy profiles, and we solve a microkinetic model to derive the rates of dealumination. We argue that such modeling should consider water that has been physisorbed in the zeolite as the reference state and propose a scheme for deriving the free energy of this state. The results strongly suggest that the first of the four hydrolysis steps is insignificant for the kinetics of zeolite dealumination. Furthermore, the results indicate that, in H-SSZ-13, it is sufficient to include only the fourth hydrolysis step when estimating the rate of dealumination at temperatures above 700 K. These are key aspects to investigate in further work on the process, particularly when comparing different zeolite frameworks.}, | |
| urldate = {2015-11-21}, | |
| journal = {ACS Catalysis}, | |
| author = {Nielsen, Malte and Brogaard, Rasmus Yding and Falsig, Hanne and Beato, Pablo and Swang, Ole and Svelle, Stian}, | |
| month = oct, | |
| year = {2015}, | |
| pages = {7131--7139} | |
| } | |
| @article{westerstrom_oxidation_2011, | |
| title = {Oxidation and reduction of {Pd}(100) and aerosol-deposited {Pd} nanoparticles}, | |
| volume = {83}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.83.115440}, | |
| doi = {10.1103/PhysRevB.83.115440}, | |
| abstract = {Using in situ high-pressure x-ray photoelectron spectroscopy, we have followed the oxidation and the reduction of Pd model catalysts in oxygen and CO pressures in the millibar range. The study includes a Pd(100) single crystal as well as SiOx-supported Pd nanoparticles of 15 or 35 nm diameter, respectively. We demonstrate that nanoparticles also form ultrathin surface oxides prior to the onset of the bulk PdO. The Pd nanoparticles are observed to bulk oxidize at sample temperatures 40 degrees lower than the single-crystal surface. In the Pd 3d5/2 and the O 1s spectrum, we identify a component corresponding to undercoordinated atoms at the surface of the PdO oxide. The experimentally observed PdO core-level shift is supported by density functional theory calculations. In a CO atmosphere, the Pd 3d5/2 component corresponding to undercoordinated PdO atoms is shifted by + 0.55 eV with respect to PdO bulk, demonstrating that CO molecules preferably adsorb at these sites. CO coordinated to Pd atoms in the metallic and the oxidized phases can also be distinguished in the C 1s spectrum. The initial reduction by CO is similar for the single-crystal and the nanoparticle samples, but after the complete removal of the oxide we detect a significant deviation between the two systems, namely that the nanoparticles incorporate carbon to form a Pd carbide. Our results indicate that CO can dissociate on the nanoparticle samples, whereas no such behavior is observed for the Pd(100) single crystal. These results demonstrate the similarities, as well as the important differences, between the single crystals used as model systems for catalysis and nm-sized particles on oxide supports.}, | |
| number = {11}, | |
| urldate = {2011-08-18}, | |
| journal = {Physical Review B}, | |
| author = {Westerström, R. and Messing, M. E. and Blomberg, S. and Hellman, A. and Grönbeck, H. and Gustafson, J. and Martin, N. M. and Balmes, O. and van Rijn, R. and Andersen, J. N. and Deppert, K. and Bluhm, H. and Liu, Z. and Grass, M. E. and Hävecker, M. and Lundgren, E.}, | |
| month = mar, | |
| year = {2011}, | |
| pages = {115440}, | |
| file = {APS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/8KARI5WA/Westerström et al. - 2011 - Oxidation and reduction of Pd(100) and aerosol-dep.pdf:application/pdf;APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/23U32BH9/e115440.html:text/html} | |
| } | |
| @article{chaffey-millar_improving_2012, | |
| title = {Improving {Upon} {String} {Methods} for {Transition} {State} {Discovery}}, | |
| volume = {8}, | |
| issn = {1549-9618}, | |
| url = {http://dx.doi.org/10.1021/ct200639w}, | |
| doi = {10.1021/ct200639w}, | |
| abstract = {Transition state discovery via application of string methods has been researched on two fronts. The first front involves development of a new string method, named the Searching String method, while the second one aims at estimating transition states from a discretized reaction path. The Searching String method has been benchmarked against a number of previously existing string methods and the Nudged Elastic Band method. The developed methods have led to a reduction in the number of gradient calls required to optimize a transition state, as compared to existing methods. The Searching String method reported here places new beads on a reaction pathway at the midpoint between existing beads, such that the resolution of the path discretization in the region containing the transition state grows exponentially with the number of beads. This approach leads to favorable convergence behavior and generates more accurate estimates of transition states from which convergence to the final transition states occurs more readily. Several techniques for generating improved estimates of transition states from a converged string or nudged elastic band have been developed and benchmarked on 13 chemical test cases. Optimization approaches for string methods, and pitfalls therein, are discussed.}, | |
| number = {2}, | |
| urldate = {2013-08-28}, | |
| journal = {Journal of Chemical Theory and Computation}, | |
| author = {Chaffey-Millar, Hugh and Nikodem, Astrid and Matveev, Alexei V. and Krüger, Sven and Rösch, Notker}, | |
| month = feb, | |
| year = {2012}, | |
| pages = {777--786} | |
| } | |
| @article{thonhauser_van_2007, | |
| title = {Van der {Waals} density functional: {Self}-consistent potential and the nature of the van der {Waals} bond}, | |
| volume = {76}, | |
| shorttitle = {Van der {Waals} density functional}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.76.125112}, | |
| doi = {10.1103/PhysRevB.76.125112}, | |
| abstract = {We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential for a self-consistent calculation of the ground state properties of a number of van der Waals complexes as well as crystalline silicon. For the latter, where little or no van der Waals interaction is expected, we find that the results are mostly determined by semilocal exchange and correlation as in standard generalized gradient approximations (GGA), with the fully nonlocal term giving little effect. On the other hand, our results for the van der Waals complexes show that the self-consistency has little effect on the atomic interaction energy and structure at equilibrium distances. This finding validates previous calculations with the same functional that treated the fully nonlocal term as a post-GGA perturbation. A comparison of our results with wave-function calculations demonstrates the usefulness of our approach. The exchange-correlation potential also allows us to calculate Hellmann-Feynman forces, hence providing the means for efficient geometry relaxations as well as unleashing the potential use of other standard techniques that depend on the self-consistent charge distribution. The nature of the van der Waals bond is discussed in terms of the self-consistent bonding charge.}, | |
| number = {12}, | |
| urldate = {2015-02-21}, | |
| journal = {Physical Review B}, | |
| author = {Thonhauser, T. and Cooper, Valentino R. and Li, Shen and Puzder, Aaron and Hyldgaard, Per and Langreth, David C.}, | |
| month = sep, | |
| year = {2007}, | |
| pages = {125112}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6BC3FQDS/PhysRevB.76.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/5B68DEEC/Thonhauser et al. - 2007 - Van der Waals density functional Self-consistent .pdf:application/pdf} | |
| } | |
| @article{sekundo_first_2008, | |
| title = {First efficacy and safety study of femtosecond lenticule extraction for the correction of myopia - {Six}-month results}, | |
| volume = {34}, | |
| doi = {10.1016/j.jcrs.2008.05.033}, | |
| abstract = {PURPOSE: To prospectively study the feasibility of femtosecond lenticule extraction (FLE), a new method of refractive correction. SETTING: Department of Ophthalmology, Philipps University of Marburg and Helios Clinic, Erfurt, Germany METHODS: A flap and a lenticule of intrastromal corneal tissue were simultaneously cut with a VisuMax femtosecond laser system. Next, the lenticule was manually removed and the flap repositioned. The target refraction in all cases was -0.75 diopter (D). RESULTS: All 10 myopic eyes in the initial treatment group completed the final 6-month follow-up. The mean patient age was 39 years. The mean spherical equivalent (SE) was -4.73 +/- 1.48 (SD) preoperatively and -0.33 +/- 0.61 D 6 months postoperatively. Ninety percent of eyes were within +/- 1.00 D and 40\% were within +/- 0.50 D of the intended correction. No eye lost 2 or more Snellen lines. Corneal topography showed large, prolate optical zones. Aberrometry showed no significant induction of higher-order aberrations. On a standardized questionnaire, all patients said they were very satisfied with the results. CONCLUSIONS: Preliminary results indicate that FLE is a promising new corneal refractive procedure to correct myopia.}, | |
| number = {9}, | |
| journal = {Journal of Cataract and Refractive Surgery}, | |
| author = {Sekundo, Walter and Kunert, Kathleen and Russmann, Christoph and Gille, Annika and Bissmann, Wilfried and Stobrawa, Gregor and Sticker, Markus and Bischoff, Mark and Blum, Marcus}, | |
| month = sep, | |
| year = {2008}, | |
| note = {WOS:000259051100019}, | |
| pages = {1513--1520} | |
| } | |
| @article{bera_ionic_2000, | |
| title = {Ionic {Dispersion} of {Pt} and {Pd} on {CeO}2 by {Combustion} {Method}: {Effect} of {Metal}-{Ceria} {Interaction} on {Catalytic} {Activities} for {NO} {Reduction} and {CO} and {Hydrocarbon} {Oxidation}}, | |
| volume = {196}, | |
| issn = {0021-9517}, | |
| shorttitle = {Ionic {Dispersion} of {Pt} and {Pd} on {CeO}2 by {Combustion} {Method}}, | |
| url = {http://www.sciencedirect.com/science/article/B6WHJ-45FC44Y-9/2/48891c28022b07da0a5ddbf5e4f32aa3}, | |
| doi = {10.1006/jcat.2000.3048}, | |
| abstract = {Ceria-supported Pt and Pd catalysts have been synthesized by the combustion method. The catalysts are characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS). Pt and Pd metals are ionically dispersed on the CeO2 surface of crystallite sizes in the range of 15-20 nm. In 1\% Pt/CeO2 Pt is found to be in the +2 and +4 oxidation states whereas Pd is in the +2 state in 1\% Pd/CeO2. Catalytic activities for NO reduction by CO, NH3, CH4, and C3H8 and CO, CH4, and C3H8 oxidation by O2 have been investigated over all these catalysts using the temperature-programmed reaction technique. The results are compared with Pt and Pd metals dispersed on [alpha]-Al2O3 support prepared by the combustion technique. Both oxidation and reduction reactions occur at much lower temperatures over M/CeO2 compared to those over M/Al2O3 (M=Pt, Pd). The rate and turnover frequency of NO+CO and CO+O2 reactions over M/CeO2 are higher than those over M/Al2O3. The observed enhanced catalytic activity of M/CeO2 has been attributed to the ionic dispersion of Pt and Pd on CeO2 leading to a strong metal-ceria interaction in the form of solid solution, Ce1-xMxO2-(4-n)x/2, having linkages of the type -O2--Ce4+-O2--Mn+-O2--(n=2, 4) on the CeO2 surface.}, | |
| number = {2}, | |
| urldate = {2011-03-07}, | |
| journal = {Journal of Catalysis}, | |
| author = {Bera, Parthasarathi and Patil, K. C. and Jayaram, V. and Subbanna, G. N. and Hegde, M. S.}, | |
| month = dec, | |
| year = {2000}, | |
| pages = {293--301}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/MTQGRQ7Z/Bera et al. - 2000 - Ionic Dispersion of Pt and Pd on CeO2 by Combustio.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/5QJFEPKM/Bera et al. - 2000 - Ionic Dispersion of Pt and Pd on CeO2 by Combustio:} | |
| } | |
| @article{matera_predictive-quality_2014, | |
| title = {Predictive-quality surface reaction chemistry in real reactor models: {Integrating} first-principles kinetic {Monte} {Carlo} simulations into computational fluid dynamics}, | |
| volume = {4}, | |
| shorttitle = {Predictive-quality surface reaction chemistry in real reactor models}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/cs501154e}, | |
| number = {11}, | |
| urldate = {2015-11-15}, | |
| journal = {ACS Catalysis}, | |
| author = {Matera, Sebastian and Maestri, Matteo and Cuoci, Alberto and Reuter, Karsten}, | |
| year = {2014}, | |
| pages = {4081--4092}, | |
| file = {[PDF] von researchgate.net:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/IW8VQWM3/Matera et al. - 2014 - Predictive-quality surface reaction chemistry in r.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/EIRVNW8M/login.html:text/html} | |
| } | |
| @book{hestenes_methods_1952, | |
| title = {Methods of conjugate gradients for solving linear systems}, | |
| url = {http://archive.org/details/jresv49n6p409}, | |
| abstract = {Journal of Research of the National Bureau of Standards}, | |
| language = {English}, | |
| urldate = {2014-05-12}, | |
| publisher = {National Bureau of Standards}, | |
| author = {Hestenes, M. R. and Stiefel, E.}, | |
| year = {1952} | |
| } | |
| @article{kiss_deactivation_1985, | |
| title = {Deactivation of selected nobel metal catalysts during carbon monoxide oxidation: an in situ {IR} and kinetic study}, | |
| volume = {24}, | |
| issn = {0196-4321}, | |
| shorttitle = {Deactivation of selected nobel metal catalysts during carbon monoxide oxidation}, | |
| url = {http://dx.doi.org/10.1021/i300018a008}, | |
| doi = {10.1021/i300018a008}, | |
| number = {2}, | |
| journal = {Industrial \& Engineering Chemistry Product Research and Development}, | |
| author = {Kiss, Janos T. and Gonzalez, Richard D.}, | |
| year = {1985}, | |
| pages = {216--219} | |
| } | |
| @article{shim_rigorous_2005, | |
| title = {Rigorous synchronous relaxation algorithm for parallel kinetic {Monte} {Carlo} simulations of thin film growth}, | |
| volume = {71}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.71.115436}, | |
| doi = {10.1103/PhysRevB.71.115436}, | |
| abstract = {We investigate the applicability of the synchronous relaxation (SR) algorithm to parallel kinetic Monte Carlo simulations of simple models of thin film growth. A variety of techniques for optimizing the parallel efficiency are also presented. We find that the parallel efficiency is determined by three main factors—the calculation overhead due to relaxation iterations to correct boundary events in neighboring processors, the (extreme) fluctuations in the number of events per cycle in each processor, and the overhead due to interprocessor communications. Due to the existence of fluctuations and the requirement of global synchronization, the SR algorithm does not scale, i.e., the parallel efficiency decreases logarithmically as the number of processors increases. The dependence of the parallel efficiency on simulation parameters such as the processor size, domain decomposition geometry, and the ratio D∕F of the monomer hopping rate D to the deposition rate F is also discussed.}, | |
| number = {11}, | |
| urldate = {2013-10-15}, | |
| journal = {Physical Review B}, | |
| author = {Shim, Yunsic and Amar, Jacques G.}, | |
| month = mar, | |
| year = {2005}, | |
| pages = {115436} | |
| } | |
| @book{langtangen_primer_2009, | |
| edition = {1}, | |
| title = {A {Primer} on {Scientific} {Programming} with {Python}}, | |
| isbn = {3-642-02474-2}, | |
| publisher = {Springer, Berlin}, | |
| author = {Langtangen, Hans Petter}, | |
| month = sep, | |
| year = {2009} | |
| } | |
| @article{barmparis_dependence_2012, | |
| title = {Dependence on {CO} adsorption of the shapes of multifaceted gold nanoparticles: {A} density functional theory}, | |
| volume = {86}, | |
| shorttitle = {Dependence on {CO} adsorption of the shapes of multifaceted gold nanoparticles}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.86.085457}, | |
| doi = {10.1103/PhysRevB.86.085457}, | |
| abstract = {We present a computational study for the environment-dependent equilibrium shape of gold nanoparticles. By linking extensive quantum-mechanical calculations, based on density functional theory (DFT), to Wulff constructions, we predict the equilibrium shapes of clean and CO-covered gold nanoparticles. We construct atomistic models of nanoparticles with diameters up to several tenths of a nanometer, inaccessible by direct atomistic simulations. Au nanoparticles smaller than 16.3 nm in diameter have truncated octahedral shape, exposing only (111) and (100) faces. Larger nanoparticles also expose higher-index faces, mostly (332). We study the adsorption of CO on several different Au surfaces, and we use the results to obtain the interface energy between Au and CO at low pressure and temperature. These results are then used to obtain the equilibrium shape of Au nanoparticles in CO gas. In agreement with experimental data, Au nanoparticles in CO are found to be more spherical and more reactive compared to Au nanoparticles in noninteracting environments.}, | |
| number = {8}, | |
| urldate = {2015-03-13}, | |
| journal = {Physical Review B}, | |
| author = {Barmparis, Georgios D. and Remediakis, Ioannis N.}, | |
| month = aug, | |
| year = {2012}, | |
| pages = {085457}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/A3DAPFDH/PhysRevB.86.html:text/html} | |
| } | |
| @article{nykanen_first-principles_2010, | |
| title = {First-principles calculations of the initial incorporation of carbon into flat and stepped {Pd} surfaces}, | |
| volume = {81}, | |
| issn = {1098-0121}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&colname=WOS&search_mode=CitingArticles&qid=30&SID=X1hjDIk29dn5fh2CbgA&page=1&doc=1}, | |
| doi = {10.1103/PhysRevB.81.075417}, | |
| number = {7}, | |
| urldate = {2010-04-06}, | |
| journal = {Physical Review B}, | |
| author = {Nykänen, L. and Andersin, J. and Honkala, K.}, | |
| month = feb, | |
| year = {2010} | |
| } | |
| @article{schlapka_surface_2003, | |
| title = {Surface {Strain} versus {Substrate} {Interaction} in {Heteroepitaxial} {Metal} {Layers}: {Pt} on {Ru}(0001)}, | |
| volume = {91}, | |
| shorttitle = {Surface {Strain} versus {Substrate} {Interaction} in {Heteroepitaxial} {Metal} {Layers}}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.91.016101}, | |
| doi = {10.1103/PhysRevLett.91.016101}, | |
| abstract = {By studying the adsorption of CO on up to 30 layers of Pt deposited on Ru(0001) the influence of surface strain on the adsorption energy has been disentangled from the residual chemical interaction with the substrate. While the electronic influence of the substrate has largely vanished for three Pt layers, the effect of surface strain due to the 2.5\% lattice mismatch of Pt and Ru remains initially intact and is only gradually released for n≥5 Pt layers. Electronic structure calculations confirm the experimental observations, in particular, the dramatic decrease of the CO adsorption energy on a single Pt layer which is caused by the strong Pt-Ru interlayer coupling.}, | |
| number = {1}, | |
| urldate = {2015-06-02}, | |
| journal = {Physical Review Letters}, | |
| author = {Schlapka, A. and Lischka, M. and Groß, A. and Käsberger, U. and Jakob, P.}, | |
| month = jun, | |
| year = {2003}, | |
| pages = {016101} | |
| } | |
| @article{yang_tuning_2013-1, | |
| title = {Tuning the {Catalytic} {Activity} of {Ru}@{Pt} {Core}–{Shell} {Nanoparticles} for the {Oxygen} {Reduction} {Reaction} by {Varying} the {Shell} {Thickness}}, | |
| volume = {117}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp309990e}, | |
| doi = {10.1021/jp309990e}, | |
| abstract = {The kinetics of the oxygen reduction reaction (ORR) was investigated in acid solutions on Pt monolayers that were deposited on carbon-supported Ru nanoparticles using the rotating disk electrode technique. The Pt mass and specific ORR activities greatly depend on the number of Pt monolayers, and the optimum activity occurs with two Pt monolayers. Density functional theory calculations showed that Pt overlayers destabilize O* and OH* with respect to pure Pt, leading to more favorable hydrogenation kinetics. However, with only a single Pt overlayer, the destabilization is too much, and O?O bond breaking becomes rate limiting. Two to three Pt monolayers supported on the Ru core of our nanoparticles lead to increased activity. This work demonstrates that one can modulate the ORR activity of Pt monolayers supported on other metals by eliminating a part of the ligand effect by increasing the thickness of the Pt shell on top of the supporting metal surface.}, | |
| number = {4}, | |
| urldate = {2015-03-06}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Yang, Lijun and Vukmirovic, Miomir B. and Su, Dong and Sasaki, Kotaro and Herron, Jeffrey A. and Mavrikakis, Manos and Liao, Shijun and Adzic, Radoslav R.}, | |
| month = jan, | |
| year = {2013}, | |
| pages = {1748--1753}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HHJXUPQS/Yang et al. - 2013 - Tuning the Catalytic Activity of Ru@Pt Core–Shell .pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/G3GADACF/jp309990e.html:text/html} | |
| } | |
| @article{honkala_ammonia_2005, | |
| title = {Ammonia {Synthesis} from {First}-{Principles} {Calculations}}, | |
| volume = {307}, | |
| issn = {0036-8075, 1095-9203}, | |
| url = {http://www.sciencemag.org.eaccess.ub.tum.de/content/307/5709/555}, | |
| doi = {10.1126/science.1106435}, | |
| abstract = {The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was used as the link between the catalyst material and the theoretical treatment, the calculated rate was within a factor of 3 to 20 of the experimental rate. This offers hope for computer-based methods in the search for catalysts.}, | |
| language = {en}, | |
| number = {5709}, | |
| urldate = {2013-11-27}, | |
| journal = {Science}, | |
| author = {Honkala, K. and Hellman, A. and Remediakis, I. N. and Logadottir, A. and Carlsson, A. and Dahl, S. and Christensen, C. H. and Nørskov, J. K.}, | |
| month = jan, | |
| year = {2005}, | |
| pmid = {15681379}, | |
| pages = {555--558} | |
| } | |
| @article{thomas_societal_2012, | |
| title = {The societal significance of catalysis and the growing practical importance of single-site heterogeneous catalysts}, | |
| volume = {468}, | |
| copyright = {This journal is © 2012 The Royal Society}, | |
| issn = {1364-5021, 1471-2946}, | |
| url = {http://rspa.royalsocietypublishing.org/content/468/2143/1884}, | |
| doi = {10.1098/rspa.2012.0196}, | |
| abstract = {The concept of single-site heterogeneous catalysis, herein defined and extensively illustrated, offers a strategy for the design of new solid catalysts. By capitalizing on the opportunities presented by nanoporous materials to assemble a wide range of new, well-defined, catalytically active centres, it is possible to bring about numerous environmentally benign processes that can replace traditional methods of chemical production. The latter often employs aggressive, corrosive or hazardous reagents. By using both microporous (less than 20 Å diameter) and mesoporous solids (20–500 Å diameter), abundant scope exists for the construction and application of shape-selective, regio-selective and enantioselective catalysts.}, | |
| language = {en}, | |
| number = {2143}, | |
| urldate = {2015-11-16}, | |
| journal = {Proc. R. Soc. A}, | |
| author = {Thomas, John Meurig}, | |
| month = jul, | |
| year = {2012}, | |
| pages = {1884--1903}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/QVN4K226/Thomas - 2012 - The societal significance of catalysis and the gro.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/F8M9X7UN/1884.html:text/html} | |
| } | |
| @article{wang_application_2003, | |
| title = {Application of in situ adaptive tabulation to {CFD} simulation of nano-particle formation by reactive precipitation}, | |
| volume = {58}, | |
| issn = {0009-2509}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S000925090300321X}, | |
| doi = {10.1016/S0009-2509(03)00321-X}, | |
| abstract = {Reactive precipitation involves four fundamental processes: mixing-limited reaction, nucleation, growth, and aggregation. A novel algorithm, in situ adaptive tabulation (ISAT), has been implemented in a code for micromixing simulations, which is often applied together with computational fluid dynamics (CFD), using full probability density function (PDF) methods to incorporate these fundamental processes in the formation of nano-particles by reactive precipitation in a plug-flow reactor. The quadrature method of moments is applied to solve population balance equations for turbulent aggregation of the growing particles. The various performance issues (error control, accuracy, number of records, speed-up) for ISAT are discussed. Based on a large number of simulations, an error tolerance of 10−4–10−5 is found to be satisfactory for carrying out time-evolving full PDF simulations of nano-particle formation by reactive precipitation. Our results show that CFD simulation of reactive precipitation requires a much smaller computational effort when the ISAT algorithm is implemented than when direct integration is used. Finally, the effects of initial species concentrations, micromixing time, and turbulent shear rate on the reactive precipitation of barium sulfate are studied.}, | |
| number = {19}, | |
| urldate = {2015-03-03}, | |
| journal = {Chemical Engineering Science}, | |
| author = {Wang, Liguang and Fox, Rodney O.}, | |
| month = oct, | |
| year = {2003}, | |
| keywords = {Computational fluid dynamics, ISAT, Mixing, Particle formation, Population balance, Precipitation}, | |
| pages = {4387--4401}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CAN8JRSF/Wang and Fox - 2003 - Application of in situ adaptive tabulation to CFD .pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/FURRI9QJ/S000925090300321X.html:text/html} | |
| } | |
| @article{stampfl_study_1997, | |
| title = {Study of {CO} oxidation over {Ru}(0001) at high gas pressures}, | |
| volume = {377}, | |
| url = {http://adsabs.harvard.edu/abs/1997SurSc.377..808S}, | |
| abstract = {Experiments performed at high gas partial pressures have demonstrated | |
| that the kinetics of the CO oxidation reaction at Ru(0001) is different | |
| and somewhat anomalous compared to that over other transition metal | |
| surfaces and, in particular, the turnover rate is exceptionally high. In | |
| order to gain insight into the underlying reasons for this behavior, we | |
| performed density functional theory calculations using the generalized | |
| gradient approximation for the exchange-correlation functional. We find | |
| that the high rate is due to a weakly, but nevertheless well bound, | |
| (1x1) oxygen adsorbate layer which may form for high O\_2 pressures but | |
| not under usual ultra high vacuum conditions. The calculations indicate | |
| that reaction to CO\_2 occurs both via scattering of gas-phase CO | |
| molecules as well as by CO molecules weakly adsorbed at vacancies in the | |
| oxygen adlayer, where the latter mechanism dominates the rate.}, | |
| urldate = {2010-06-17}, | |
| journal = {Surface Science}, | |
| author = {Stampfl, C.}, | |
| month = apr, | |
| year = {1997}, | |
| pages = {808--812} | |
| } | |
| @article{sellers_molecular_1994, | |
| title = {Molecular dynamics simulations of reactions on metal surfaces}, | |
| volume = {101}, | |
| url = {http://link.aip.org/link/?JCP/101/5201/1}, | |
| doi = {10.1063/1.467375}, | |
| number = {6}, | |
| urldate = {2009-05-20}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Sellers, Harrell}, | |
| year = {1994}, | |
| keywords = {ARRHENIUS EQUATION, Dissociation, EQUATIONS OF MOTION, metals, MOLECULAR DYNAMICS CALCULATIONS, ROTATIONAL STATES, Surface reactions}, | |
| pages = {5201--5208}, | |
| annote = {Yet to read} | |
| } | |
| @article{strasser_high_2003, | |
| title = {High throughput experimental and theoretical predictive screening of materials-a comparative study of search strategies for new fuel cell anode catalysts}, | |
| volume = {107}, | |
| url = {http://pubs.acs.org.eaccess.ub.tum.de/doi/abs/10.1021/jp030508z}, | |
| number = {40}, | |
| urldate = {2014-04-25}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Strasser, Peter and Fan, Qun and Devenney, Martin and Weinberg, W. Henry and Liu, Ping and Nørskov, Jens K.}, | |
| year = {2003}, | |
| pages = {11013--11021} | |
| } | |
| @inproceedings{rossetti_exploring_2005, | |
| title = {Exploring exponentially weighted moving average control charts to determine the warm-up period}, | |
| doi = {10.1109/WSC.2005.1574321}, | |
| abstract = {In this paper, we examine the use of exponentially weighted moving average (EWMA) control charts for the detection of initialization bias in steady state simulation experiments. EWMA charts have the interesting property of being more sensitive to shifts in the data as compared to other control charting techniques. We exploit this sensitivity by developing a criteria for searching for the deletion point when the EWMA is applied to the reversed data sequence. This allows us to more easily detect and count the number of times the smoothed sequence remains in control. Our results indicate that the procedure can quickly find and recommend a deletion point. In addition, the properties of the resulting estimators are good if the dataset that is being analyzed does not have an overtly large amount of biased data points. We use experimental test cases to illustrate the properties of the procedure}, | |
| booktitle = {Simulation {Conference}, 2005 {Proceedings} of the {Winter}}, | |
| author = {Rossetti, M. D. and Li, Zhe and Qu, Peng}, | |
| month = dec, | |
| year = {2005}, | |
| keywords = {Analytical models, Control charts, Distribution functions, exponentially weighted moving average control chart, Industrial engineering, initialization bias, moving average processes, Parameter estimation, Process control, reversed data sequence, simulation, State estimation, Steady-state, steady state simulation, Stochastic processes, Testing, warm-up period}, | |
| pages = {10 pp.--} | |
| } | |
| @article{eyring_activated_1935, | |
| title = {The {Activated} {Complex} in {Chemical} {Reactions}}, | |
| volume = {3}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/3/2/10.1063/1.1749604}, | |
| doi = {10.1063/1.1749604}, | |
| abstract = {The calculation of absolute reaction rates is formulated in terms of quantities which are available from the potential surfaces which can be constructed at the present time. The probability of the activated state is calculated using ordinary statistical mechanics. This probability multiplied by the rate of decomposition gives the specific rate of reaction. The occurrence of quantized vibrations in the activated complex, in degrees of freedom which are unquantized in the original molecules, leads to relative reaction rates for isotopes quite different from the rates predicted using simple kinetic theory. The necessary conditions for the general statistical treatment to reduce to the usual kinetic treatment are given.}, | |
| number = {2}, | |
| urldate = {2014-05-12}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Eyring, Henry}, | |
| month = feb, | |
| year = {1935}, | |
| keywords = {chemical reactions, Chemical reaction theory, Classical statistical mechanics, Decomposition reactions, Isotopes}, | |
| pages = {107--115} | |
| } | |
| @article{monkhorst_special_1976, | |
| title = {Special points for {Brillouin}-zone integrations}, | |
| volume = {13}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188}, | |
| doi = {10.1103/PhysRevB.13.5188}, | |
| abstract = {A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.}, | |
| number = {12}, | |
| urldate = {2010-11-07}, | |
| journal = {Physical Review B}, | |
| author = {Monkhorst, Hendrik J. and Pack, James D.}, | |
| month = jun, | |
| year = {1976}, | |
| pages = {5188}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3IR84A4I/p5188_1.html:text/html} | |
| } | |
| @book{jess_chemical_2013, | |
| address = {Weinheim}, | |
| edition = {Auflage: 1. Auflage}, | |
| title = {Chemical {Technology}: {An} {Integral} {Textbook}}, | |
| isbn = {978-3-527-30446-2}, | |
| shorttitle = {Chemical {Technology}}, | |
| abstract = {Alle Teildisziplinen der chemischen Technologie unter einem Dach: Chemie, thermische und mechanische Grundoperationen, chemische Reaktionstechnik, allgemeine Technologie. Ein Technikbuch für Chemiker und gleichzeitig ein Chemiebuch für Ingenieure! Besprochen wird nicht nur der Entwurf von Reaktoren, sondern auch die Vor- und Nachbehandlung von Ausgangsstoffen und Produkten. Dabei werden viele Probleme deutlich, denen der Praktiker regelmäßig gegenübersteht. Nach dem allgemein gehaltenen ersten Teil widmet sich der zweite Teil konkret 20 wichtigen Industrieprozessen.}, | |
| language = {Englisch}, | |
| publisher = {Wiley-VCH Verlag GmbH \& Co. KGaA}, | |
| author = {Jess, Andreas and Wasserscheid, Peter}, | |
| month = feb, | |
| year = {2013} | |
| } | |
| @article{vojvodic_electronic_2014, | |
| title = {Electronic {Structure} {Effects} in {Transition} {Metal} {Surface} {Chemistry}}, | |
| volume = {57}, | |
| issn = {1022-5528, 1572-9028}, | |
| url = {http://link.springer.com/article/10.1007/s11244-013-0159-2}, | |
| doi = {10.1007/s11244-013-0159-2}, | |
| abstract = {Based on density functional theory and the Newns–Anderson model we present a detailed study of how an inclusion of higher order moments of the density of states can explain observed fine structure variations in oxygen bonding at metal surfaces. The many and sometimes closely coupled parameters that define the band-structure and its position are shown to force the very late transition metals to change shape abruptly. This induces variations in bond-strengths, which are not captured by the simple but successful d-band model. We demonstrate that these variations can be recaptured by a slight modification of the descriptor.}, | |
| language = {en}, | |
| number = {1-4}, | |
| urldate = {2014-12-19}, | |
| journal = {Topics in Catalysis}, | |
| author = {Vojvodic, A. and Nørskov, J. K. and Abild-Pedersen, F.}, | |
| month = feb, | |
| year = {2014}, | |
| keywords = {Adsorption, Catalysis, Characterization and Evaluation of Materials, d-Band model, DFT, Electronic structure, Industrial Chemistry/Chemical Engineering, Newns–Anderson model, Pharmacy, Physical chemistry}, | |
| pages = {25--32}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/CCDE8M9A/art%3A10.1007%2Fs11244-013-0159-2.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/E6XAZ6I4/10.html:text/html} | |
| } | |
| @article{behler_dissociation_2005, | |
| title = {Dissociation of {O}\_\{2\} at {Al}(111): {The} {Role} of {Spin} {Selection} {Rules}}, | |
| volume = {94}, | |
| shorttitle = {Dissociation of {O}\_\{2\} at {Al}(111)}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.94.036104}, | |
| doi = {10.1103/PhysRevLett.94.036104}, | |
| abstract = {A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the disagreement between experiment and results of state-of-the-art first-principles calculations can hardly be more dramatic. In this Letter we show that this is caused by hitherto unaccounted spin selection rules, which give rise to a highly nonadiabatic behavior in the O2/Al(111) interaction. We also discuss problems caused by the insufficient accuracy of present-day exchange-correlation functionals.}, | |
| number = {3}, | |
| urldate = {2012-12-12}, | |
| journal = {Physical Review Letters}, | |
| author = {Behler, Jörg and Delley, Bernard and Lorenz, Sönke and Reuter, Karsten and Scheffler, Matthias}, | |
| month = jan, | |
| year = {2005}, | |
| pages = {036104} | |
| } | |
| @article{gong_systematic_2004, | |
| title = {A {Systematic} {Study} of {CO} {Oxidation} on {Metals} and {Metal} {Oxides}: {Density} {Functional} {Theory} {Calculations}}, | |
| volume = {126}, | |
| shorttitle = {A {Systematic} {Study} of {CO} {Oxidation} on {Metals} and {Metal} {Oxides}}, | |
| url = {http://dx.doi.org/10.1021/ja030392k}, | |
| doi = {10.1021/ja030392k}, | |
| abstract = {CO oxidation on Ru(0001), Rh(111), Pd(111), Os(0001), Ir(111), Pt(111), and their corresponding metal oxides is studied using density functional theory. It is found that (i) the reactivity of metal oxide is generally higher than that of the corresponding metal, and (ii) on both metals and metal oxides, the higher the chemisorption energy is in the initial state, the larger the reaction barrier. The barriers are further analyzed by decomposing them into electronic and geometric effects, and the higher reactivity of metal oxides is attributed mainly to the surface geometric effect. Moreover, the electronic effect on both metals and metal oxides follows the same pattern: the shorter the OC−O bond distance in the TS, the higher the barrier.}, | |
| number = {1}, | |
| urldate = {2011-07-31}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Gong, Xue-Qing and Liu, Zhi-Pan and Raval, Rasmita and Hu, P.}, | |
| month = jan, | |
| year = {2004}, | |
| pages = {8--9}, | |
| annote = {PMID: 14709033}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/AADUCAES/Gong et al. - 2004 - A Systematic Study of CO Oxidation on Metals and M.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RNEJASEN/ja030392k.html:text/html;A Systematic Study of CO Oxidation on Metals and Metal Oxides\: Density Functional Theory Calculations - Journal of the American Chemical Society (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RICUJW7V/ja030392k.html:text/html} | |
| } | |
| @incollection{voter_introduction_2007-1, | |
| title = {Introduction to the kinetic {Monte} {Carlo} method}, | |
| url = {http://dx.doi.org/10.1007/978-1-4020-5295-8_1}, | |
| abstract = {Monte Carlo refers to a broad class of algorithms that solve problems through the use of random numbers. They .rst emerged | |
| in the late 1940’s and 1950’s as electronic computers came into use [1], and the name means just what it sounds like, whimsically | |
| referring to the random nature of the gambling at Monte Carlo, Monaco. The most famous of the Monte Carlo methods is the Metropolis | |
| algorithm [2], invented just over 50 years ago at Los Alamos National Laboratory. Metropolis Monte Carlo (which is not the | |
| subject of this chapter) offers an elegant and powerful way to generate a sampling of geometries appropriate for a desired | |
| physical ensemble, such as a thermal ensemble. This is accomplished through surprisingly simple rules, involving almost nothing | |
| more than moving one atom at a time by a small random displacement. The Metropolis algorithm and the numerous methods built | |
| on it are at the heart of many, if not most, of the simulations studies of equilibrium properties of physical systems.}, | |
| urldate = {2010-03-10}, | |
| booktitle = {Radiation {Effects} in {Solids}}, | |
| publisher = {Springer}, | |
| author = {Voter, Arthur F.}, | |
| year = {2007}, | |
| pages = {1--23} | |
| } | |
| @article{hellman_active_2012, | |
| title = {The {Active} {Phase} of {Palladium} during {Methane} {Oxidation}}, | |
| volume = {3}, | |
| issn = {1948-7185}, | |
| url = {http://dx.doi.org/10.1021/jz300069s}, | |
| doi = {10.1021/jz300069s}, | |
| abstract = {The active phase of Pd during methane oxidation is a long-standing puzzle, which, if solved, could provide routes for design of improved catalysts. Here, density functional theory and in situ surface X-ray diffraction are used to identify and characterize atomic sites yielding high methane conversion. Calculations are performed for methane dissociation over a range of Pd and PdOx surfaces and reveal facile dissociation on either under-coordinated Pd sites in PdO(101) or metallic surfaces. The experiments show unambiguously that high methane conversion requires sufficiently thick PdO(101) films or metallic Pd, in full agreement with the calculations. The established link between high activity and atomic structure enables rational design of improved catalysts. | |
| The active phase of Pd during methane oxidation is a long-standing puzzle, which, if solved, could provide routes for design of improved catalysts. Here, density functional theory and in situ surface X-ray diffraction are used to identify and characterize atomic sites yielding high methane conversion. Calculations are performed for methane dissociation over a range of Pd and PdOx surfaces and reveal facile dissociation on either under-coordinated Pd sites in PdO(101) or metallic surfaces. The experiments show unambiguously that high methane conversion requires sufficiently thick PdO(101) films or metallic Pd, in full agreement with the calculations. The established link between high activity and atomic structure enables rational design of improved catalysts.}, | |
| number = {6}, | |
| journal = {J. Phys. Chem. Lett.}, | |
| author = {Hellman, A. and Resta, A. and Martin, N. M. and Gustafson, J. and Trinchero, A. and Carlsson, P.-A. and Balmes, O. and Felici, R. and van Rijn, R. and Frenken, J. W. M. and Andersen, J. N. and Lundgren, E. and Grönbeck, H.}, | |
| year = {2012}, | |
| pages = {678--682} | |
| } | |
| @article{mousa_co-oxidation_1995, | |
| title = {The {CO}-oxidation on {Pd}-rich surfaces of {PdCu}(110): hysteresis in reaction rates}, | |
| volume = {96}, | |
| issn = {1381-1169}, | |
| shorttitle = {The {CO}-oxidation on {Pd}-rich surfaces of {PdCu}(110)}, | |
| url = {http://www.sciencedirect.com/science/article/pii/1381116995800077}, | |
| doi = {10.1016/1381-1169(95)80007-7}, | |
| abstract = {The oxidation of carbon monoxide on PdCu(110) single crystal alloy surfaces was investigated. During temperature variations, at constant CO and O2 pressures, regions of bistability could be detected by mass spectrometric reaction rate measurements, and a hysteresis was recorded. Initially, the top layer (TL) contained ≈ 100\% Pd atoms. After CO-oxidation experiments Cu/Pd ratio was increased up to ≈ 0.7, as recorded by AES with surface region (SR) analysis of ≈ 4 layers. This increase was due to a chemisorption induced segregation of Cu atoms from the bulk into the three subsurface layers (3SSL), that lie beneath the TL. After prolonged CO-oxidation experiments, with CO pressures up to ≈ 10−3 mbar, the LEED pattern changed from a (1 × 1) pattern, for the clean surface, to a c(2×2) pattern. The CO-TDS measurements showed that after CO-oxidation measurements all the TDS maxima obtained shifted to lower temperatures. Observation of hysteresis with this alloy surface indicates that it may be possible to observe kinetic oscillations during this reaction.}, | |
| number = {3}, | |
| urldate = {2013-02-06}, | |
| journal = {Journal of Molecular Catalysis A: Chemical}, | |
| author = {Mousa, M.S. and Hammoudeh, A. and Loboda-Cackovic, J. and Block, J.H.}, | |
| month = mar, | |
| year = {1995}, | |
| keywords = {Carbon monoxide, Copper, copper, Hysteresis, Oxidation, Palladium, Reaction rates, surfaces}, | |
| pages = {271--276} | |
| } | |
| @article{gokhale_mechanism_2008, | |
| title = {On the {Mechanism} of {Low}-{Temperature} {Water} {Gas} {Shift} {Reaction} on {Copper}}, | |
| volume = {130}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja0768237}, | |
| doi = {10.1021/ja0768237}, | |
| abstract = {Periodic, self-consistent density functional theory (DFT-GGA) calculations are used to investigate the water gas shift reaction (WGSR) mechanism on Cu(111). The thermochemistry and activation energy barriers for all the elementary steps of the commonly accepted redox mechanism, involving complete water activation to atomic oxygen, are presented. Through our calculations, we identify carboxyl, a new reactive intermediate, which plays a central role in WGSR on Cu(111). The thermochemistry and activation energy barriers of the elementary steps of a new reaction path, involving carboxyl, are studied. A detailed DFT-based microkinetic model of experimental reaction rates, accounting for both the previous and the new WGSR mechanism show that, under relevant experimental conditions, (1) the carboxyl-mediated route is the dominant path, and (2) the initial hydrogen abstraction from water is the rate-limiting step. Formate is a stable ?spectator? species, formed predominantly through CO2 hydrogenation. In addition, the microkinetic model allows for predictions of (i) surface coverage of intermediates, (ii) WGSR apparent activation energy, and (iii) reaction orders with respect to CO, H2O, CO2, and H2.}, | |
| number = {4}, | |
| urldate = {2013-11-27}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Gokhale, Amit A. and Dumesic, James A. and Mavrikakis, Manos}, | |
| month = jan, | |
| year = {2008}, | |
| pages = {1402--1414} | |
| } | |
| @article{rost_scanning_2005, | |
| title = {Scanning probe microscopes go video rate and beyond}, | |
| volume = {76}, | |
| issn = {00346748}, | |
| url = {http://rsi.aip.org/resource/1/rsinak/v76/i5/p053710_s1}, | |
| doi = {doi:10.1063/1.1915288}, | |
| abstract = {In this article we introduce a, video-rate, control system that can be used with any type of scanning probe microscope, and that allows frame rates up to 200 images/s. These electronics are capable of measuring in a fast, completely analog mode as well as in the more conventional digital mode. The latter allows measurements at low speeds and options, such as, e.g., atom manipulation, current–voltage spectroscopy, or force–distance curves. For scanning tunneling microscope (STM) application we implemented a hybrid mode between the well-known constant-height and constant-current modes. This hybrid mode not only increases the maximum speed at which the surface can be imaged, but also improves the resolution at lower speeds. Acceptable image quality at high speeds could only be obtained by pushing the performance of each individual part of the electronics to its limit: we developed a preamplifier with a bandwidth of 600 kHz, a feedback electronics with a bandwidth of 1 MHz, a home-built bus structure for the fast data transfer, fast analog to digital converters, and low-noise drivers. Future improvements and extensions to the control electronics can be realized easily and quickly, because of its open architecture with its modular plug-in units. In the second part of this article we show our high-speed results. The ultrahigh vacuum application of these control electronics on our (UHV)-STM enabled imaging speeds up to 0.3 mm/s, while still obtaining atomic step resolution. At high frame rates, the images suffered from noticeable distortions, which we have been able to analyze by virtue of the unique access to the error (dZ) signal. The distortions have all been associated with mechanical resonances in the scan head of the UHV-STM. In order to reduce such resonance effects, we have designed and built a scan head with high resonance frequencies ( ≥ 64 kHz), especially for the purpose of testing the fast electronics. Using this scanner we have reached video-rate imaging speeds up to 200 frames/s (5 ms/image), while still obtaining atomically resolved structures.}, | |
| number = {5}, | |
| urldate = {2012-02-07}, | |
| journal = {Review of Scientific Instruments}, | |
| author = {Rost, M. J and Crama, L. and Schakel, P. and van Tol, E. and van Velzen-Williams, G. B. E. M and Overgauw, C. F and ter Horst, H. and Dekker, H. and Okhuijsen, B. and Seynen, M. and Vijftigschild, A. and Han, P. and Katan, A. J and Schoots, K. and Schumm, R. and van Loo, W. and Oosterkamp, T. H and Frenken, J. W. M}, | |
| month = apr, | |
| year = {2005}, | |
| pages = {053710--053710--9}, | |
| file = {AIP Journal PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/TWH6IGRT/Rost et al. - 2005 - Scanning probe microscopes go video rate and beyon.pdf:application/pdf;AIP Journal Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UVGBFIS2/p053710_s1.html:text/html} | |
| } | |
| @article{zhang_co_2014, | |
| title = {{CO} oxidation on single and multilayer {Pd} oxides on {Pd} (111): mechanistic insights from {RAIRS}}, | |
| volume = {4}, | |
| shorttitle = {{CO} oxidation on single and multilayer {Pd} oxides on {Pd} (111)}, | |
| url = {http://pubs.rsc.org/en/content/articlehtml/2014/cy/c4cy00938j}, | |
| number = {11}, | |
| urldate = {2015-11-15}, | |
| journal = {Catalysis Science \& Technology}, | |
| author = {Zhang, Feng and Li, Tao and Pan, Li and Asthagiri, Aravind and Weaver, Jason F.}, | |
| year = {2014}, | |
| pages = {3826--3834}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9MWM4SB5/login.html:text/html} | |
| } | |
| @article{haacke_long-term_2006, | |
| title = {Long-term outcome after stroke - {Evaluating} health-related quality of life using utility measurements}, | |
| volume = {37}, | |
| abstract = {Background and Purpose - As stroke mortality rates decline, individuals are increasingly likely to live with their residual impairments and disabilities. Therefore, the quality of poststroke life is 1 of the pivotal topics that have to be considered beneath the functional outcome. However, data on health-related quality of life (HRQoL) have been infrequently used in stroke trials. The purpose of this study was to examine the long-term outcome (4 years after stroke) of HRQoL and to identify the determinants of HRQoL in stroke survivors. Methods - Seventy-seven patients were included who were admitted to the Department of Neurology, Philipps-University Marburg, after experiencing an ischemic stroke, a transient ischemic attack, or a hemorrhagic stroke. All patients were examined by a physician, and assessment was performed using a standardized questionnaire. HRQoL was assessed using the German version of the EuroQoL Index (EQ-5D) and the Health Utility Index 2 and 3 (HUI2/3). Results - Four years after stroke, besides physical functioning, neuropsychological sequelae such as depression and cognitive impairment contributed to a reduced HRQoL. In addition, the incidence of incontinence proved to be an important factor for HRQoL. Explained variances in regression analysis models were high (R-2 = 0.802 for HUI and 0.633 for EQ-5D - visual analogue scale) and were based on a few important determinants, including physical state, depression, cognitive impairment, and incontinence. Conclusion - Our results underscore the importance of nonmotor symptoms on HRQoL in patients with stroke.}, | |
| number = {1}, | |
| journal = {Stroke}, | |
| author = {Haacke, C. and Althaus, A. and Spottke, A. and Siebert, U. and Back, T. and Dodel, R.}, | |
| month = jan, | |
| year = {2006}, | |
| note = {WOS:000234148500040}, | |
| pages = {193--198} | |
| } | |
| @article{fendrich_multiple_2008, | |
| title = {Multiple primary malignancies in patients with sporadic pancreatic endocrine tumors}, | |
| volume = {97}, | |
| doi = {10.1002/jso.21044}, | |
| abstract = {Background: To investigate the appearance of multiple primary malignancies in patients with sporadic neuroendocrine pancreatic tumors (NEPTs). Methods: One hundred forty-five patients with NEPTs were treated at the Department of Surgery, Philipps-University Marburg. Multiple primary malignancies included tumors that were not considered to be a metastasis, invasion, or recurrence of NEPTs. Data on sex, age at diagnosis of cancer, follow-up time after diagnosis, and death rate were collected. Results: Of 115 patients with sporadic NEPTs, 15 (13.0\%) patients were identified with at least one malignant tumor, other than a NEPT. The median age at diagnosis of the associated tumor(s) was 57 years (range, 10-72 years). Two of the 15 patients had insulinomas, 5 had gastrinomas and 8 had non-functioning NEPTs, respectively. The risk of developing multiple cancers was the highest for patients with gastrinoma (21.7\%), followed by patients with non-functioning NFPTs (20.5\%). Conclusions: In patients with NEPTs multiple primary malignancies are found more frequently than in the general population. The etiology of the increased risk of other primaries is not clearly defined, but it may be the result of accumulated growth stimulation by the secreted hormones or a genetic alteration that leads to tumorogenesis in these patients.}, | |
| number = {7}, | |
| journal = {Journal of Surgical Oncology}, | |
| author = {Fendrich, Volker and Waldmann, Jens and Bartsch, Detlef K. and Schlosser, Katja and Rothmund, Matthias and Gerdes, Berthold}, | |
| month = jun, | |
| year = {2008}, | |
| note = {WOS:000256598100008}, | |
| pages = {592--595} | |
| } | |
| @article{hansen_first-principles-based_2000-1, | |
| title = {First-{Principles}-{Based} {Monte} {Carlo} {Simulation} of {Ethylene} {Hydrogenation} {Kinetics} on {Pd}}, | |
| volume = {196}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951700930185}, | |
| doi = {10.1006/jcat.2000.3018}, | |
| abstract = {A first-principles-based kinetic Monte Carlo algorithm was used to simulate catalytic kinetics of ethylene hydrogenation on the well-defined Pd(100) surface. An intrinsic kinetic database was established from first-principles density functional quantum chemical calculations. This database was supplemented by an interaction model that was developed from 1750 extended Hückel calculations that explicitly examined adsorbate–adsorbate interactions between ethyl, ethylene, and hydrogen. Subsequently, this database was used to simulate ethylene hydrogenation kinetics via a multisite Monte Carlo algorithm that treats coverage-dependent activation energies through bond-order conservation methods. The simulated apparent activation energy for ethylene hydrogenation was found to be 9–12 kcal/mol, which compares well with experimental measurements of 6–11 kcal/mol. Kinetic orders vary with temperature and partial pressures of ethylene and hydrogen, but compare well with experiments under similar conditions. Simulated kinetic orders in hydrogen and ethylene are 0.65 to 0.85 and −0.4 to 0, respectively, under our conditions (298 K, PH2=100 Torr, PC2H4=25 Torr). The simulation results suggest that interactions in the adlayer, ensemble size effects, and adsorption site competition contribute to hydrogen kinetic orders that are less than one and negative orders in ethylene.}, | |
| number = {2}, | |
| urldate = {2013-11-27}, | |
| journal = {Journal of Catalysis}, | |
| author = {Hansen, Eric W. and Neurock, Matthew}, | |
| month = dec, | |
| year = {2000}, | |
| pages = {241--252} | |
| } | |
| @article{buchholz_product_2010, | |
| title = {Product form approximations for communicating {Markov} processes}, | |
| volume = {67}, | |
| issn = {0166-5316}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0166531609001680}, | |
| doi = {10.1016/j.peva.2009.12.005}, | |
| abstract = {Product form solutions have been found for several classes of stochastic models including some networks of stochastic automata or communicating Markov chains. In this paper a theory of approximate and higher order product forms is presented. The idea is to define an approximate product form solution as a Kronecker product of vectors that minimizes the Euclidean norm of the residual vector for arbitrary networks of communicating Markov processes. If the residual becomes zero, the product form becomes exact. By adopting ideas from numerical analysis to approximate a matrix by a sum of Kronecker products of small matrices, higher order product forms that result in better approximations are defined. | |
| This paper presents the general theory of product form approximations for communicating Markov processes and it introduces first algorithms to compute product form solutions. By means of some examples it is shown that the approach allows one to compute approximations with increasing accuracy by increasing the order of the product form.}, | |
| number = {9}, | |
| urldate = {2012-04-11}, | |
| journal = {Performance Evaluation}, | |
| author = {Buchholz, Peter}, | |
| month = sep, | |
| year = {2010}, | |
| keywords = {Approximate analysis, Numerical analysis, Product form, Stochastic automata networks}, | |
| pages = {797--815} | |
| } | |
| @article{hao_lithium_2013, | |
| title = {Lithium {Transport} in {Amorphous} {Al}2O3 and {AlF}3 for {Discovery} of {Battery} {Coatings}}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp311982d}, | |
| doi = {10.1021/jp311982d}, | |
| abstract = {Lithium batteries have become a dominant power source for portable electronic devices and also for electric vehicles because of their superior energy density. Electrode coating materials, including amorphous metal oxides and fluorides, are beneficial to improve battery performance such as durability and safety. We use methods that combine first principles density functional theory calculations and statistical mechanics to investigate Li transport in amorphous Al\$\_\{2\}\$O\$\_\{3\}\$ and AlF\$\_\{3\}\$. Because of unfavorable Li binding sites and relatively high diffusion barriers, the Li diffusivities are found to be very slow, about 1.1\${\textbackslash}times\$10\${\textasciicircum}\{-13\}\$ (2.7\${\textbackslash}times\$10\${\textasciicircum}\{-14\}\$) m\${\textasciicircum}\{2\}\$s\${\textasciicircum}\{-1\}\$ at 600 K for \{{\textbackslash}em a\}-AlF\$\_\{3\}\$ (\{{\textbackslash}em a\}-Al\$\_\{2\}\$O\$\_\{3\}\$). The diffusivities are also much lower than those in a benchmark material, Li-\${\textbackslash}beta\$-alumina, which has an open channel structure. This work is one part of a framework for understanding the battery performance improvement associated with coatings and should aid in future discovering of coating materials.}, | |
| urldate = {2013-04-04}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Hao, Shiqiang and Wolverton, Chris}, | |
| month = mar, | |
| year = {2013} | |
| } | |
| @article{einstein_indirect_1973-3, | |
| title = {Indirect {Interaction} between {Adatoms} on a {Tight}-{Binding} {Solid}}, | |
| volume = {7}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.7.3629}, | |
| doi = {10.1103/PhysRevB.7.3629}, | |
| abstract = {The indirect interaction between adatom pairs on the (100) surface of a simple-cubic tight-binding solid is investigated within a molecular-orbital approach. A general scheme for calculating the surface-density-of-states change and the interaction energy of one and two single-level adatoms is presented, and contact (and a correction) is made with Grimley's formulation. The method permits binding above surface atoms, at bridge sites, or at centered positions, and yields interaction energy as a function of band filling, adatom energy level, and a general hopping potential V between an adatom and the nearest surface atom(s). Calculations have been carried out for VWb in the range 1/12-1/2, the upper limit giving split-off states (Wb≡bandwidth). The single-atom interaction shows little dependence on binding type, in all three cases being most attractive when the Fermi energy equals the noninteracting adatom level, with a strongly V-dependent strength. For the pair interaction, one finds a strength at nearest-neighbor separation of about an order of magnitude smaller than the absorption energy of a single adatom. This interaction has an exponentiallike dropoff and sign alternations as one moves along the ⟨10⟩ direction. Under reasonable conditions, the nearest-neighbor interaction is often repulsive while the next nearest, third nearest, or fourth nearest is attractive, suggesting the patterns c(2×2), (2 × 2), and c(4×2), respectively, which are frequently observed in the adsorption of simple gases on the (100) surfaces of transition metals. On the basis of two-dimensional Ising-model calculations including second-neighbor interactions, one can estimate the strength of V from the observed disordering temperature of the adatom lattice; the result is similar to that obtained from estimates based on the heat of adsorption.}, | |
| number = {8}, | |
| urldate = {2015-01-29}, | |
| journal = {Physical Review B}, | |
| author = {Einstein, T. L. and Schrieffer, J. R.}, | |
| month = apr, | |
| year = {1973}, | |
| pages = {3629--3648} | |
| } | |
| @article{luo_water_2014, | |
| title = {Water photolysis at 12.3\% efficiency via perovskite photovoltaics and {Earth}-abundant catalysts}, | |
| volume = {345}, | |
| issn = {0036-8075, 1095-9203}, | |
| url = {http://www.sciencemag.org/content/345/6204/1593}, | |
| doi = {10.1126/science.1258307}, | |
| abstract = {Although sunlight-driven water splitting is a promising route to sustainable hydrogen fuel production, widespread implementation is hampered by the expense of the necessary photovoltaic and photoelectrochemical apparatus. Here, we describe a highly efficient and low-cost water-splitting cell combining a state-of-the-art solution-processed perovskite tandem solar cell and a bifunctional Earth-abundant catalyst. The catalyst electrode, a NiFe layered double hydroxide, exhibits high activity toward both the oxygen and hydrogen evolution reactions in alkaline electrolyte. The combination of the two yields a water-splitting photocurrent density of around 10 milliamperes per square centimeter, corresponding to a solar-to-hydrogen efficiency of 12.3\%. Currently, the perovskite instability limits the cell lifetime. | |
| The power of a pair of perovskites | |
| In the past several years, perovskite solar cells have emerged as a low-cost experimental alternative to more traditional silicon devices. Luo et al. now show that a pair of perovskite cells connected in series can power the electrochemical breakdown of water into hydrogen and oxygen efficiently (see the Perspective by Hamann). Hydrogen generation from water is being actively studied as a supplement in solar power generation to smooth out the fluctuations due to variations in sunlight. | |
| Science, this issue p. 1593; see also p. 1566}, | |
| language = {en}, | |
| number = {6204}, | |
| urldate = {2015-08-10}, | |
| journal = {Science}, | |
| author = {Luo, Jingshan and Im, Jeong-Hyeok and Mayer, Matthew T. and Schreier, Marcel and Nazeeruddin, Mohammad Khaja and Park, Nam-Gyu and Tilley, S. David and Fan, Hong Jin and Grätzel, Michael}, | |
| month = sep, | |
| year = {2014}, | |
| pmid = {25258076}, | |
| pages = {1593--1596}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/NZ2D6S3F/Luo et al. - 2014 - Water photolysis at 12.3% efficiency via perovskit.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/9RV7IAIN/1593.html:text/html} | |
| } | |
| @article{roman-perez_efficient_2009, | |
| title = {Efficient {Implementation} of a van der {Waals} {Density} {Functional}: {Application} to {Double}-{Wall} {Carbon} {Nanotubes}}, | |
| volume = {103}, | |
| shorttitle = {Efficient {Implementation} of a van der {Waals} {Density} {Functional}}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.103.096102}, | |
| doi = {10.1103/PhysRevLett.103.096102}, | |
| abstract = {We present an efficient implementation of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spatial integral. We factorize the integration kernel and use fast Fourier transforms to evaluate the self-consistent potential, total energy, and atomic forces, in O(Nlog N) operations. The resulting overhead, for medium and large systems, is a small fraction of the total computational cost, representing a dramatic speedup over the O(N2) evaluation of the double integral. This opens the realm of first-principles simulations to the large systems of interest in soft matter and biomolecular problems. We apply the method to calculate the binding energies and the barriers for relative translation and rotation in double-wall carbon nanotubes.}, | |
| number = {9}, | |
| urldate = {2015-02-21}, | |
| journal = {Physical Review Letters}, | |
| author = {Román-Pérez, Guillermo and Soler, José M.}, | |
| month = aug, | |
| year = {2009}, | |
| pages = {096102}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RNX8VQIW/PhysRevLett.103.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SPXUEV5V/Román-Pérez and Soler - 2009 - Efficient Implementation of a van der Waals Densit.pdf:application/pdf} | |
| } | |
| @article{matera_evidence_2015-2, | |
| title = {Evidence for the {Active} {Phase} of {Heterogeneous} {Catalysts} through {In} {Situ} {Reaction} {Product} {Imaging} and {Multiscale} {Modeling}}, | |
| volume = {5}, | |
| url = {http://pubs.acs.org/doi/abs/10.1021/acscatal.5b00858}, | |
| number = {8}, | |
| urldate = {2015-11-15}, | |
| journal = {ACS Catalysis}, | |
| author = {Matera, S. and Blomberg, Sara and Hoffmann, M. J. and Zetterberg, Johan and Gustafson, Johan and Lundgren, Edvin and Reuter, K.}, | |
| year = {2015}, | |
| pages = {4514--4518}, | |
| file = {[PDF] von arxiv.org:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6PKFGIKU/Matera et al. - 2015 - Evidence for the Active Phase of Heterogeneous Cat.pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/JXSVJSTE/login.html:text/html} | |
| } | |
| @phdthesis{hoffmann_co_2010, | |
| address = {Berlin}, | |
| type = {Diplomarbeit ({Master}'s thesis)}, | |
| title = {{CO} {Oxidation} on {Palladium} {Using} {Multi}-{Lattice} {Kinetic} {Monte} {Carlo}}, | |
| url = {http://www.fhi-berlin.mpg.de/th/publications/Hoffmann_diploma.pdf}, | |
| language = {English}, | |
| school = {Freie Universität}, | |
| author = {Hoffmann, MJ}, | |
| month = jun, | |
| year = {2010} | |
| } | |
| @article{schauermann_nanoparticles_2013, | |
| title = {Nanoparticles for {Heterogeneous} {Catalysis}: {New} {Mechanistic} {Insights}}, | |
| volume = {46}, | |
| issn = {0001-4842}, | |
| shorttitle = {Nanoparticles for {Heterogeneous} {Catalysis}}, | |
| url = {http://dx.doi.org/10.1021/ar300225s}, | |
| doi = {10.1021/ar300225s}, | |
| abstract = {Metallic nanoparticles finely dispersed over oxide supports have found use as heterogeneous catalysts in many industries including chemical manufacturing, energy-related applications and environmental remediation. The compositional and structural complexity of such nanosized systems offers many degrees of freedom for tuning their catalytic properties. However, fully rational design of heterogeneous catalysts based on an atomic-level understanding of surface processes remains an unattained goal in catalysis research.Researchers have used surface science methods and metal single crystals to explore elementary processes in heterogeneous catalysis. In this Account, we use more realistic materials that capture part of the complexity inherent to industrial catalysts. We assess the impacts on the overall catalytic performance of characteristics such as finite particle size, particle structure, particle chemical composition, flexibility of atoms in clusters, and metal?support interactions.To prepare these materials, we grew thin oxide films on metal single crystals under ultrahigh vacuum conditions and used these films as supports for metallic nanoparticles. We present four case studies on specifically designed materials with properties that expand our atomic-level understanding of surface chemistry. Specifically, we address (1) the effect of dopants in the oxide support on the growth of metal nanoclusters; (2) the effects of size and structural flexibility of metal clusters on the binding energy of gas-phase adsorbates and their catalytic activity; (3) the role of surface modifiers, such as carbon, on catalytic activity and selectivity; and (4) the structural and compositional changes of the active surface as a result of strong metal?support interaction. Using these examples, we demonstrate how studies of complex nanostructured materials can help revealing atomic processes at the solid?gas interface of heterogeneous catalysts. Among our findings is that doping of oxide materials opens promising routes to alter the morphology and electronic properties of supported metal particles and to induce the direct dissociation and reaction of molecules bound to the oxide surface. Also, the small size and atomic flexibility of metal clusters can have an important influence on gas adsorption and catalytic performance.}, | |
| number = {8}, | |
| urldate = {2015-03-03}, | |
| journal = {Accounts of Chemical Research}, | |
| author = {Schauermann, Swetlana and Nilius, Niklas and Shaikhutdinov, Shamil and Freund, Hans-Joachim}, | |
| month = aug, | |
| year = {2013}, | |
| pages = {1673--1681}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3ZP2ZQ4E/Schauermann et al. - 2013 - Nanoparticles for Heterogeneous Catalysis New Mec.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6S52GJFS/ar300225s.html:text/html} | |
| } | |
| @article{lipozencic_memoriam_2015, | |
| title = {In {Memoriam} of {Professor} {Mladen} {Rupec}.}, | |
| volume = {23}, | |
| abstract = {On August 10, 2015 our dear friend and brilliant international expert in the field of dermatovenereology, Professor Mladen Rupec, MD, PhD, passed away. He died in Marburg, Germany, his second domicile country, after half a century of fruitful research and life in which fulfilled all scientific ambitions and opportunities for research and University achievements. Professor Rupec's urn was laid to rest on September 14th, 2015 at the Mirogoj Cemetery, in Zagreb, the city of his birth. Professor Rupec was born in 1928 in Zagreb, Croatia. He was a distinguished expert, having bequeathed to us his invaluable contribution to dermatohistopathology. In 1954, he graduated from the Zagreb University School of Medicine, Zagreb, Croatia. During the period from 1954 to 1957 he was an instructor and resident at the University Department of Dermatology and Venereology in Zagreb, with Academician F. Kogoj (dermatovenereology). In 1960, he completed his residency in dermatovenereology, with an emphasis on dermatohistopathology. He was employed at the Yugoslav Academy of Sciences and Arts Institute until 1962. He was then appointed as a scientific associate in dermatology and dermatohistopathology in Darmstadt, Germany, and afterwards at the Philipps University of Marburg, Department of Dermatology, under the chairing of Professor O. Braun-Falco. In Marburg, he was appointed scientific associate in 1969, Assistant Professor in Electron Microscopy of the Skin in 1970, Associate Professor of Dermatovenereology in 1971, and Full Professor in 1973. During the period between 1979 and 1993, he was chair of the University Department of Dermatology and Histopathology with Electron Microscopy of the Skin in Marburg. His specific scientific interest is focused on cytochemistry, histochemistry, immunofluorescence, and immunohistology, which he introduced as a routine method at the University Department of Dermatology in Marburg in 1980. His intelligence, sensibility, and talent for poetry, as well as scientific persistence and sedulity for dermatohistopatological achievements, place him side by side with world-renowned dermatohistopathologists. I vividly remember my experience and the words I wrote him seven years ago that were published in the Acta Dermatovenerologica Croatica after his participation in the wonderfully organized Symposium celebrating his 80th birthday in Marburg. Professor Mladen Rupec was an extraordinary and polyvalent person of whom we Croats are deeply proud. He received recognition from German as well as European dermatovenereologists. Zagreb University lost this genius person 50 years ago. All these years he was proud to belong to both countries. Professor Rupec deserved all the scientific awards in science for his German and European achievements in dermatology. His professional and scientific opus was brilliant. He was a pioneer in electron microscopy in the field of dermatovenereology and he published a rich literature in Germany. His publications are still current and represent an incentive for further research. Professor Mladen Rupec had a fruitful scientific and professional life and left a significant mark on the history of Croatian and German medicine. For his great scientific achievements, our dear Professor Rupec has a great reputation in medicine globally as well as in his homeland. May he rest in peace in his beloved Croatian soil!}, | |
| number = {3}, | |
| journal = {Acta dermatovenerologica Croatica : ADC}, | |
| author = {Lipozencic, Jasna}, | |
| month = sep, | |
| year = {2015}, | |
| note = {MEDLINE:26476914}, | |
| pages = {235--6} | |
| } | |
| @article{woolerton_co2_2011, | |
| title = {{CO}2 photoreduction at enzyme-modified metal oxide nanoparticles}, | |
| volume = {4}, | |
| issn = {1754-5706}, | |
| url = {http://pubs.rsc.org/en/content/articlelanding/2011/ee/c0ee00780c}, | |
| doi = {10.1039/C0EE00780C}, | |
| abstract = {A model system for photoreduction of CO2 to CO using visible light has been extensively studied, using a catalyst for which the CO2/CO reaction is electrochemically reversible. The hybrid system comprises metal oxide nanoparticles functionalised with the enzyme carbon monoxide dehydrogenase (CODH), and sensitised to visible light using a ruthenium bipyridyl photosensitiser. An anatase/rutile TiO2 mixture (Evonik Degussa P25) was selected as the most suitable semiconductor, and CO production rates and stability were examined as a function of each component (photosensitiser, enzyme and TiO2). Tolerance to O2 and effects of different electron donors were also investigated, together with strategies to control enzyme binding at the surface of TiO2 in order to enhance overall activity.}, | |
| language = {en}, | |
| number = {7}, | |
| urldate = {2015-07-30}, | |
| journal = {Energy \& Environmental Science}, | |
| author = {Woolerton, Thomas W. and Sheard, Sally and Pierce, Elizabeth and Ragsdale, Stephen W. and Armstrong, Fraser A.}, | |
| month = jul, | |
| year = {2011}, | |
| pages = {2393--2399} | |
| } | |
| @article{toyoshima_situ_2012, | |
| title = {In {Situ} {Ambient} {Pressure} {XPS} {Study} of {CO} {Oxidation} {Reaction} on {Pd}(111) {Surfaces}}, | |
| volume = {116}, | |
| issn = {1932-7447}, | |
| url = {http://dx.doi.org/10.1021/jp301636u}, | |
| doi = {10.1021/jp301636u}, | |
| abstract = {The CO oxidation reaction on the Pd(111) model catalyst at various temperatures (200?400 °C) under hundreds mTorr pressure conditions has been monitored by in situ ambient pressure X-ray photoelectron spectroscopy and mass spectroscopy. In situ observation of the reaction revealed that the Pd(111) surface is covered by CO molecules at a lower temperature (200 °C), while at higher temperatures (300?400 °C) several oxide phases are formed on the surface. We found that the reactivity is enhanced in the presence of a surface oxide and significantly suppressed by formation of a cluster oxide and the PdO bulk oxide. CO titration experiments suggest that less coordinated oxygen atoms are more reactive for CO oxidation.}, | |
| number = {35}, | |
| urldate = {2012-10-23}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {Toyoshima, Ryo and Yoshida, Masaaki and Monya, Yuji and Kousa, Yuka and Suzuki, Kazuma and Abe, Hitoshi and Mun, Bongjin Simon and Mase, Kazuhiko and Amemiya, Kenta and Kondoh, Hiroshi}, | |
| month = sep, | |
| year = {2012}, | |
| pages = {18691--18697} | |
| } | |
| @article{chatterjee_accurate_2010, | |
| title = {Accurate acceleration of kinetic {Monte} {Carlo} simulations through the modification of rate constants}, | |
| volume = {132}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org.eaccess.ub.tum.de/content/aip/journal/jcp/132/19/10.1063/1.3409606}, | |
| doi = {10.1063/1.3409606}, | |
| abstract = {We present a novel computational algorithm called the accelerated superbasin kinetic Monte Carlo (AS-KMC) method that enables a more efficient study of rare-event dynamics than the standard KMC method while maintaining control over the error. In AS-KMC, the rate constants for processes that are observed many times are lowered during the course of a simulation. As a result, rare processes are observed more frequently than in KMC and the time progresses faster. We first derive error estimates for AS-KMC when the rate constants are modified. These error estimates are next employed to develop a procedure for lowering process rates with control over the maximum error. Finally, numerical calculations are performed to demonstrate that the AS-KMC method captures the correct dynamics, while providing significant CPU savings over KMC in most cases. We show that the AS-KMC method can be employed with any KMC model, even when no time scale separation is present (although in such cases no computational speed-up is observed), without requiring the knowledge of various time scales present in the system.}, | |
| number = {19}, | |
| urldate = {2013-11-16}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Chatterjee, Abhijit and Voter, Arthur F.}, | |
| month = may, | |
| year = {2010}, | |
| keywords = {Activation energies, Boltzmann equations, Databases, Diffusion, Diffusion barriers, Molecular dynamics, Monte Carlo methods, Nanowires, Numerical modeling, Random walks}, | |
| pages = {194101} | |
| } | |
| @article{malek_dynamics_2000, | |
| title = {Dynamics of {Lennard}-{Jones} clusters: {A} characterization of the activation-relaxation technique}, | |
| volume = {62}, | |
| shorttitle = {Dynamics of {Lennard}-{Jones} clusters}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevE.62.7723}, | |
| doi = {10.1103/PhysRevE.62.7723}, | |
| abstract = {The potential energy surface of Lennard-Jones clusters is investigated using the activation-relaxation technique (ART). This method defines events in the configurational energy landscape as a two-step process: (a) a configuration is first activated from a local minimum to a nearby saddle-point and (b) is then relaxed to a new minimum. Although ART has been applied with success to a wide range of materials such as a-Si, a-SiO2 and binary Lennard-Jones glasses, questions remain regarding the biases of the technique. We address some of these questions in a detailed study of ART-generated events in Lennard-Jones clusters, a system for which much is already known. In particular, we study the distribution of saddle-points, the pathways between configurations, and the reversibility of paths. We find that ART can identify all trajectories with a first-order saddle point leaving a given minimum, is fully reversible, and samples events following the Boltzmann weight at the saddle point.}, | |
| number = {6}, | |
| urldate = {2010-06-07}, | |
| journal = {Physical Review E}, | |
| author = {Malek, Rachid and Mousseau, Normand}, | |
| month = dec, | |
| year = {2000}, | |
| pages = {7723} | |
| } | |
| @misc{_pdftables_????, | |
| title = {pdftables}, | |
| url = {https://github.com/scraperwiki/pdftables}, | |
| abstract = {pdftables - A library for extracting tables from PDF files}, | |
| urldate = {2013-08-24}, | |
| journal = {GitHub} | |
| } | |
| @article{ciobica_mechanisms_2002, | |
| title = {Mechanisms for {Chain} {Growth} in {Fischer}–{Tropsch} {Synthesis} over {Ru}(0001)}, | |
| volume = {212}, | |
| issn = {0021-9517}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0021951702937425}, | |
| doi = {10.1006/jcat.2002.3742}, | |
| abstract = {Two reaction pathways for hydrocarbon chain-growth mechanisms over Ru(0001) in Fischer–Tropsch synthesis have been analyzed using periodic ab initio calculations for 25\% coverage. Adsorption energies for the intermediates for the first two catalytic cycles for each mechanism as well as the transition states are reported. Both mechanisms are carbene-type mechanisms. Adsorbed CH species are used as the building unit, rather than adsorbed CH2 intermediates. The resulting intermediate hydrocarbon chains at the surface are alkyl- and alkylidenelike, respectively.}, | |
| number = {2}, | |
| urldate = {2013-11-27}, | |
| journal = {Journal of Catalysis}, | |
| author = {Ciobı̂că, I.M. and Kramer, G.J. and Ge, Q. and Neurock, M. and van Santen, R.A.}, | |
| month = dec, | |
| year = {2002}, | |
| pages = {136--144} | |
| } | |
| @article{salanov_interaction_2009, | |
| title = {Interaction between oxygen and polycrystalline palladium at {O}2 pressures of 10−6–10 {Pa}}, | |
| volume = {50}, | |
| issn = {0023-1584, 1608-3210}, | |
| url = {http://link.springer.com.eaccess.ub.tum.de/article/10.1134/S0023158409010054}, | |
| doi = {10.1134/S0023158409010054}, | |
| abstract = {The interaction between oxygen and polycrystalline palladium (Pd(poly)) at P\_\{O\_2 \} = 2.6 × 10−6–10 Pa and T = 300–1300 K was studied by the thermal desorption (TD) method. The interaction between O2 and Pd(poly) is governed by the O2 pressure and the sample temperature. At low pressures of TeX P\_\{O\_2 \} (≤1.3 × 10−5 Pa), O2 is chemisorbed dissociatively on the Pd(poly) surface. During chemisorption, the Oads-surface bond energy and the O2 sticking coefficient gradually decrease as the surface coverage θ increases. At TeX P\_\{O\_2 \} ≥ 10−2 Pa and T ≤ 500 K, after the saturation of the Oads layer (θ ∼ 0.5), Oads atoms penetrate under the surface layer of the metal to form surface palladium oxide. At TeX P\_\{O\_2 \} ≥ 1 Pa and T {\textgreater} 500 K, after the saturation of the surface oxide film 2 ML in thickness (n ∼ 2), Oads atoms penetrate into the oxide film and then into the subsurface palladium layer and diffuse deep into the metal bulk. As a result, the oxygen uptake at 700 K is n ∼ 50. Upon heating, the surface oxides decompose, desorbing O2, which gives rise to a low-temperature TD peak with T max = 715 K. The release of oxygen inserted in the subsurface layers of palladium shows itself as a distinct high-temperature TD peak with T max ≥ 750 K.}, | |
| language = {en}, | |
| number = {1}, | |
| urldate = {2013-02-07}, | |
| journal = {Kinetics and Catalysis}, | |
| author = {Salanov, A. N. and Suprun, E. A.}, | |
| month = jan, | |
| year = {2009}, | |
| keywords = {Catalysis, Physical chemistry}, | |
| pages = {31--39} | |
| } | |
| @article{crehuet_implementation_2005-1, | |
| title = {An implementation of the nudged elastic band algorithm and application to the reaction mechanism of {HGXPRTase} from {Plasmodium} falciparum}, | |
| volume = {24}, | |
| issn = {1093-3263}, | |
| shorttitle = {Biomolecular {Recognition} and {Reactivity} {Special} {Issue} in honour of the contributions of {Professor} {Ian} {Hillier}}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S109332630500029X}, | |
| doi = {10.1016/j.jmgm.2005.05.003}, | |
| abstract = {The understanding of transition processes, such as chemical reactions, is a central topic in theoretical molecular science. A common approach for investigating such processes is to calculate paths between reactant and product structures that are representative of the transition. Many approaches have been proposed to determine such paths but, in this paper, we examine the nudged elastic band algorithm which was recently introduced by Jónsson and co-workers and has been used to study a wide range of transition problems. We describe our implementation of the method in the simulation program Dynamo and some modifications to the original algorithm that we found improve its efficiency. The use of the method is illustrated by an application to the reaction mechanism of the enzyme hypoxanthine-guanine-xanthine phosphoribosyltransferase from Plasmodium falciparum.}, | |
| number = {2}, | |
| urldate = {2013-05-15}, | |
| journal = {Journal of Molecular Graphics and Modelling}, | |
| author = {Crehuet, Ramon and Thomas, Aline and Field, Martin J.}, | |
| month = oct, | |
| year = {2005}, | |
| keywords = {Dynamo program, Enzymatic reactions, Hybrid QM/MM potentials, Nudged elastic band algorithm, Reaction paths}, | |
| pages = {102--110} | |
| } | |
| @article{birgersson_density-functional_2003, | |
| title = {Density-functional theory applied to {Rh}(111) and {CO}/{Rh}(111) systems:{\textbackslash}quad\{\}{Geometries}, energies, and chemical shifts}, | |
| volume = {67}, | |
| shorttitle = {Density-functional theory applied to {Rh}(111) and {CO}/{Rh}(111) systems}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.67.045402}, | |
| doi = {10.1103/PhysRevB.67.045402}, | |
| abstract = {We present extensive density-functional theory (DFT) based calculations of the clean Rh(111) surface and of CO/Rh(111) overlayer systems. We study both ground-state structural properties and core-level shifts from differences in total energies at different coverages and adsorption sites. Most results are obtained using using norm-conserving or ultrasoft pseudopotentials. The overall reliability of the pseudopotential method is analyzed theoretically, and computationally by way of all-electron calculations. In general, core corrections are required in order to correctly simulate all-electron total energies, although the corrections are rather small for the systems considered here. Overall there is a very good agreement both between the pseudopotential and all-electron results as well as with high-resolution experimental spectra. The obtained agreement between theoretical and experimental core-level energies, however, requires that the correct geometrical parameters are used. For instance, inclusion of bucklings of the first Rh layer in the (2×2)−1CO and (3‾‾√×3‾‾√)R30°−1CO overlayers is essential. For the overlayers studied here, different competing adsorption sites give almost the same frozen-lattice adsorption energies. However, the C 1s binding energy shows large differences between CO adsorbed in different sites. Thus calculations of the C 1s shifts allow us to predict the adsorption sites despite the small differences in ground-state energies. We also analyze sources of the shifts in terms of differences in Hartree potential and relaxation at different sites. As the DFT core eigenvalue lies above rather than below the core excitation energy some care is required in order to properly identify a relaxation energy in a DFT framework. In order to clarify the question we relate the DFT approach for core energies to approaches based on self-energies or the Hartree-Fock approximation.}, | |
| number = {4}, | |
| urldate = {2015-01-19}, | |
| journal = {Physical Review B}, | |
| author = {Birgersson, M. and Almbladh, C.-O. and Borg, M. and Andersen, J. N.}, | |
| month = jan, | |
| year = {2003}, | |
| pages = {045402} | |
| } | |
| @misc{_try_????, | |
| title = {Try {Python} with the online {REPL}}, | |
| url = {http://www.datamech.com/devan/trypython/trypython.py}, | |
| urldate = {2012-03-06}, | |
| file = {Try Python with the online REPL:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/E8NTCFFE/trypython.html:text/html} | |
| } | |
| @article{hermse_nature_2010, | |
| title = {On the nature of dense {CO} adlayers on fcc(100) surfaces: a kinetic {Monte} {Carlo} study}, | |
| volume = {12}, | |
| issn = {1463-9076, 1463-9084}, | |
| shorttitle = {On the nature of dense {CO} adlayers on fcc(100) surfaces}, | |
| url = {http://pubs.rsc.org/en/content/articlehtml/2010/cp/b911322c}, | |
| doi = {10.1039/b911322c}, | |
| language = {en}, | |
| number = {2}, | |
| urldate = {2015-01-17}, | |
| journal = {Physical Chemistry Chemical Physics}, | |
| author = {Hermse, C. G. M. and Jansen, M. M. M. and van Bavel, A. P. and Lukkien, J. J. and van Santen, R. A. and Jansen, A. P. J.}, | |
| year = {2010}, | |
| pages = {461} | |
| } | |
| @article{maurer_long-term_2008, | |
| title = {Long-term results of surgical treatment in {Graves}' disease orbitopathy. {Is} there a correlation between the extent of thyroidectomy and the course of orbithopathy?}, | |
| volume = {103}, | |
| abstract = {The place of thyroidectomy in the management of the Graves' disease patients with endocrine orbitopathy (EO) is still controversial. The aim of this study was to evaluate the course of EO according to the extent of thyroid resection. Methods: A retrospective cross-sectional study was performed on a series of 171 cases of Graves' disease, operated in the period 1987 - 2002 in the Department of Surgery of the Philipps University, Marburg. The severity of EO at the time of operation was assessed according to NOSPECS classification and a structured telephonic interview was conducted in order to appraise the long term results. Results: Complete data acquisition was possible in 153 patients (89 \%). There were 123 women with a median age of 36 years (range 10-75) and 30 men with a median age of 33 years (range 22-65). Concerning the severity of EO, 70 patients (45.8 \%) had no ocular symptoms (group 1). The 83 patients with clinical eye disease were divided in group 11 - 63 patients (76 \%) with moderate syndrome and group III - 20 patients (24 \%) with marked symptoms of EO. 12 patients received total thyroidectomy,}, | |
| number = {3}, | |
| journal = {Chirurgia}, | |
| author = {Maurer, Elisabeth and Danila, R. and Dominguez, E. and Osei-Agymang, T. and Zielke, A. and Hassan, I.}, | |
| month = jun, | |
| year = {2008}, | |
| note = {WOS:000257661200005}, | |
| pages = {291--295} | |
| } | |
| @article{haas_calculation_2009, | |
| title = {Calculation of the lattice constant of solids with semilocal functionals}, | |
| volume = {79}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.79.085104}, | |
| doi = {10.1103/PhysRevB.79.085104}, | |
| abstract = {The exchange-correlation functionals of the generalized gradient approximation (GGA) are still the most used for the calculations of the geometry and electronic structure of solids. The PBE functional [J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 (1996)], the most common of them, provides excellent results in many cases. However, very recently other GGA functionals have been proposed and compete in accuracy with the PBE functional, in particular for the structure of solids. We have tested these GGA functionals, as well as the local-density approximation (LDA) and TPSS (meta-GGA approximation) functionals, on a large set of solids using an accurate implementation of the Kohn-Sham equations, namely, the full-potential linearized augmented plane-wave and local orbitals method. Often these recently proposed GGA functionals lead to improvement over LDA and PBE, but unfortunately none of them can be considered as good for all investigated solids.}, | |
| number = {8}, | |
| urldate = {2015-01-05}, | |
| journal = {Physical Review B}, | |
| author = {Haas, Philipp and Tran, Fabien and Blaha, Peter}, | |
| month = feb, | |
| year = {2009}, | |
| pages = {085104}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/6PGC5QTJ/PhysRevB.79.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/66VUF3WT/Haas et al. - 2009 - Calculation of the lattice constant of solids with.pdf:application/pdf} | |
| } | |
| @article{simmons_oxygen_1991-1, | |
| title = {Oxygen adsorption on palladium(100) surface: phase transformations and surface reconstruction}, | |
| volume = {95}, | |
| issn = {0022-3654}, | |
| shorttitle = {Oxygen adsorption on palladium(100) surface}, | |
| url = {http://dx.doi.org/10.1021/j100164a063}, | |
| doi = {10.1021/j100164a063}, | |
| number = {11}, | |
| journal = {J. Phys. Chem.}, | |
| author = {Simmons, Gary W. and Wang, Yarw Nan and Marcos, Juan and Klier, Kamil}, | |
| year = {1991}, | |
| pages = {4522--4528}, | |
| file = {ACS Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/WIEUXDJA/Simmons et al. - 1991 - Oxygen adsorption on palladium(100) surface phase.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/DV4VZDNH/j100164a063.html:text/html;Oxygen adsorption on palladium(100) surface\: phase transformations and surface reconstruction - The Journal of Physical Chemistry (ACS Publications):/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/UTZQX88B/j100164a063.html:text/html} | |
| } | |
| @article{kitchin_modification_2004, | |
| title = {Modification of the surface electronic and chemical properties of {Pt}(111) by subsurface 3d transition metals}, | |
| volume = {120}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/120/21/10.1063/1.1737365}, | |
| doi = {10.1063/1.1737365}, | |
| abstract = {The modification of the electronic and chemical properties of Pt(111) surfaces by subsurface 3d transition metals was studied using density-functional theory. In each case investigated, the Pt surfaced-band was broadened and lowered in energy by interactions with the subsurface 3dmetals, resulting in weaker dissociative adsorptionenergies of hydrogen and oxygen on these surfaces. The magnitude of the decrease in adsorptionenergy was largest for the early 3d transition metals and smallest for the late 3d transition metals. In some cases, dissociative adsorption was calculated to be endothermic. The surfaces investigated in this study had no lateral strain in them, demonstrating that strain is not a necessary factor in the modification of bimetallic surface properties. The implications of these findings are discussed in the context of catalyst design, particularly for fuel cell electrocatalysts.}, | |
| number = {21}, | |
| urldate = {2014-12-20}, | |
| journal = {The Journal of Chemical Physics}, | |
| author = {Kitchin, J. R. and Nørskov, J. K. and Barteau, M. A. and Chen, J. G.}, | |
| month = jun, | |
| year = {2004}, | |
| keywords = {Adsorption, Chemical properties, Hydrogen energy, Surface treatments, Transition metals}, | |
| pages = {10240--10246}, | |
| file = {Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/I8ECHFA5/1.html:text/html} | |
| } | |
| @article{holmstrom_interaction_1986-1, | |
| title = {The interaction of a dipole with a metal surface}, | |
| volume = {173}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/0039602886901925}, | |
| doi = {10.1016/0039-6028(86)90192-5}, | |
| abstract = {The self-consistent electronic structure of a dipole with a jellium surface has been calculated within the local-density approximation. Strong differences in the screening properties for dipoles of differing orientations manifest themselves as asymmetries in both adsorption energy and induced dipole moment. The breakdown of the far-field approximation is reviewed and the relevance of the results on recent models concerning the metal-electrolyte interface discussed.}, | |
| number = {2–3}, | |
| urldate = {2015-02-13}, | |
| journal = {Surface Science}, | |
| author = {Holmström, S. and Holloway, S.}, | |
| month = aug, | |
| year = {1986}, | |
| pages = {L647--L654}, | |
| file = {ScienceDirect Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/4GE3DNHB/Holmström and Holloway - 1986 - The interaction of a dipole with a metal surface.pdf:application/pdf;ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/APE76T7P/0039602886901925.html:text/html} | |
| } | |
| @phdthesis{nicola_marzari_ab-initio_1996, | |
| address = {Cambridge}, | |
| title = {Ab-initio {Molecular} {Dynamics} for {Metallic} {Systems}}, | |
| url = {http://cdsagenda5.ictp.trieste.it/html_trees_links/1590597488/Marzari/Molecular_Dynamics_Metallic_Systems.pdf}, | |
| language = {English}, | |
| urldate = {2011-07-02}, | |
| school = {Pembroke College, University of Cambridge}, | |
| author = {{Nicola Marzari}}, | |
| month = apr, | |
| year = {1996} | |
| } | |
| @article{sabatini_structural_2012, | |
| title = {Structural evolution of amino acid crystals under stress from a non-empirical density functional}, | |
| volume = {24}, | |
| issn = {0953-8984}, | |
| url = {http://iopscience.iop.org/0953-8984/24/42/424209}, | |
| doi = {10.1088/0953-8984/24/42/424209}, | |
| abstract = {Use of the non-local correlation functional vdW-DF (from ?van der Waals density functional?; Dion M et?al 2004 Phys.?Rev.?Lett.?92 246401) has become a popular approach for including van der Waals interactions within density functional theory. In this work, we extend the vdW-DF theory and derive the corresponding stress tensor in a fashion similar to the LDA and GGA approach, which allows for a straightforward implementation in any electronic structure code. We then apply our methodology to investigate the structural evolution of amino acid crystals of glycine and l-alanine under pressure up to 10?GPa?with and without van der Waals interactions?and find that for an accurate description of intermolecular interactions and phase transitions in these systems, the inclusion of van der Waals interactions is crucial. For glycine, calculations including the vdW-DF (vdW-DF-c09x) functional are found to systematically overestimate (underestimate) the crystal lattice parameters, yet the stability ordering of the different polymorphs is determined accurately, at variance with the GGA case. In the case of l-alanine, our vdW-DF results agree with recent experiments that question the phase transition reported for this crystal at 2.3?GPa, as the a and c cell parameters happen to become equal but no phase transition is observed.}, | |
| language = {en}, | |
| number = {42}, | |
| urldate = {2015-02-21}, | |
| journal = {Journal of Physics: Condensed Matter}, | |
| author = {Sabatini, Riccardo and Küçükbenli, Emine and Kolb, Brian and Thonhauser, T. and Gironcoli, Stefano de}, | |
| month = oct, | |
| year = {2012}, | |
| pages = {424209}, | |
| file = {Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/GN8DPTIS/Sabatini et al. - 2012 - Structural evolution of amino acid crystals under .pdf:application/pdf;Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/RD7DHPC2/424209.html:text/html} | |
| } | |
| @article{van_hove_nist_2002, | |
| title = {The {NIST} {Surface} {Structure} {Database} – {SSD} version 4}, | |
| volume = {58}, | |
| issn = {01087681}, | |
| url = {http://scripts.iucr.org/cgi-bin/paper?S0108768102002434}, | |
| doi = {10.1107/S0108768102002434}, | |
| number = {3}, | |
| urldate = {2010-04-13}, | |
| journal = {Acta Crystallographica Section B Structural Science}, | |
| author = {Van Hove, M. A. and Hermann, K. and Watson, P. R.}, | |
| month = may, | |
| year = {2002}, | |
| pages = {338--342} | |
| } | |
| @article{bengtsson_dipole_1999, | |
| title = {Dipole correction for surface supercell calculations}, | |
| volume = {59}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.59.12301}, | |
| doi = {10.1103/PhysRevB.59.12301}, | |
| abstract = {When performing density-functional calculations of surfaces using a plane-wave pseudopotential code, it is necessary to embed a slab with two surfaces in a periodic supercell. In many situations, it is desirable to study an asymmetric slab with a net surface dipole density. The periodic boundary conditions imposed on the electrostatic potential then give rise to an artificial electric field across the slab. We present a dipole correction that cancels the artificial field, and show how this correction can be incorporated in the density-functional theory total-energy expression. The results are supported by total-energy calculations of water-molecule layers.}, | |
| number = {19}, | |
| urldate = {2015-01-22}, | |
| journal = {Physical Review B}, | |
| author = {Bengtsson, Lennart}, | |
| month = may, | |
| year = {1999}, | |
| pages = {12301--12304}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/PGAS99BW/PhysRevB.59.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/SBUI8RFR/Bengtsson - 1999 - Dipole correction for surface supercell calculatio.pdf:application/pdf} | |
| } | |
| @article{shim_semirigorous_2005, | |
| title = {Semirigorous synchronous sublattice algorithm for parallel kinetic {Monte} {Carlo} simulations of thin film growth}, | |
| volume = {71}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevB.71.125432}, | |
| doi = {10.1103/PhysRevB.71.125432}, | |
| abstract = {The standard kinetic Monte Carlo algorithm is an extremely efficient method to carry out serial simulations of dynamical processes such as thin film growth. However, in some cases it is necessary to study systems over extended time and length scales, and therefore a parallel algorithm is desired. Here we describe an efficient, semirigorous synchronous sublattice algorithm for parallel kinetic Monte Carlo simulations. The accuracy and parallel efficiency are studied as a function of diffusion rate, processor size, and number of processors for a variety of simple models of epitaxial growth. The effects of fluctuations on the parallel efficiency are also studied. Since only local communications are required, linear scaling behavior is observed, e.g., the parallel efficiency is independent of the number of processors for fixed processor size.}, | |
| number = {12}, | |
| urldate = {2013-10-15}, | |
| journal = {Physical Review B}, | |
| author = {Shim, Yunsic and Amar, Jacques G.}, | |
| month = mar, | |
| year = {2005}, | |
| pages = {125432} | |
| } | |
| @article{bocquet_--fly_2002, | |
| title = {On-the-{Fly} {Evaluation} of {Diffusional} {Parameters} during a {Monte} {Carlo} {Simulation} of {Diffusion} in {Alloys}: a {Challenge}}, | |
| volume = {203-205}, | |
| issn = {1662-9507}, | |
| shorttitle = {On-the-{Fly} {Evaluation} of {Diffusional} {Parameters} during a {Monte} {Carlo} {Simulation} of {Diffusion} in {Alloys}}, | |
| url = {http://www.scientific.net/DDF.203-205.81}, | |
| doi = {10.4028/www.scientific.net/DDF.203-205.81}, | |
| urldate = {2010-06-07}, | |
| journal = {Defect and Diffusion Forum}, | |
| author = {Bocquet, J.L.}, | |
| year = {2002}, | |
| pages = {81--112} | |
| } | |
| @article{collins_diffusion-controlled_1949, | |
| title = {Diffusion-controlled reaction rates}, | |
| volume = {4}, | |
| issn = {0095-8522}, | |
| url = {http://www.sciencedirect.com/science/article/B759F-4CXCVHV-XM/2/b6396f50831c86446d212a7c4c317bd5}, | |
| doi = {10.1016/0095-8522(49)90023-9}, | |
| number = {4}, | |
| urldate = {2010-11-22}, | |
| journal = {Journal of Colloid Science}, | |
| author = {Collins, Frank C. and Kimball, George E.}, | |
| month = aug, | |
| year = {1949}, | |
| pages = {425--437}, | |
| file = {ScienceDirect Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/N7TEQ74U/science.html:text/html} | |
| } | |
| @misc{_estest_????, | |
| title = {{ESTEST}}, | |
| url = {http://estest.ucdavis.edu/}, | |
| urldate = {2012-03-12}, | |
| file = {ESTEST:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HEIKFUIJ/estest.ucdavis.edu.html:text/html} | |
| } | |
| @article{kuhl_electrocatalytic_2014, | |
| title = {Electrocatalytic {Conversion} of {Carbon} {Dioxide} to {Methane} and {Methanol} on {Transition} {Metal} {Surfaces}}, | |
| volume = {136}, | |
| issn = {0002-7863}, | |
| url = {http://dx.doi.org/10.1021/ja505791r}, | |
| doi = {10.1021/ja505791r}, | |
| abstract = {Fuels and industrial chemicals that are conventionally derived from fossil resources could potentially be produced in a renewable, sustainable manner by an electrochemical process that operates at room temperature and atmospheric pressure, using only water, CO2, and electricity as inputs. To enable this technology, improved catalysts must be developed. Herein, we report trends in the electrocatalytic conversion of CO2 on a broad group of seven transition metal surfaces: Au, Ag, Zn, Cu, Ni, Pt, and Fe. Contrary to conventional knowledge in the field, all metals studied are capable of producing methane or methanol. We quantify reaction rates for these two products and describe catalyst activity and selectivity in the framework of CO binding energies for the different metals. While selectivity toward methane or methanol is low for most of these metals, the fact that they are all capable of producing these products, even at a low rate, is important new knowledge. This study reveals a richer surface chemistry for transition metals than previously known and provides new insights to guide the development of improved CO2 conversion catalysts.}, | |
| number = {40}, | |
| urldate = {2015-08-08}, | |
| journal = {Journal of the American Chemical Society}, | |
| author = {Kuhl, Kendra P. and Hatsukade, Toru and Cave, Etosha R. and Abram, David N. and Kibsgaard, Jakob and Jaramillo, Thomas F.}, | |
| month = oct, | |
| year = {2014}, | |
| pages = {14107--14113}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/3N2289XS/Kuhl et al. - 2014 - Electrocatalytic Conversion of Carbon Dioxide to M.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/K7NMVG8R/ja505791r.html:text/html} | |
| } | |
| @article{plimpton_fast_1995, | |
| title = {Fast {Parallel} {Algorithms} for {Short}-{Range} {Molecular} {Dynamics}}, | |
| volume = {117}, | |
| issn = {0021-9991}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S002199918571039X}, | |
| doi = {10.1006/jcph.1995.1039}, | |
| abstract = {Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90\% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.}, | |
| number = {1}, | |
| urldate = {2013-08-13}, | |
| journal = {Journal of Computational Physics}, | |
| author = {Plimpton, Steve}, | |
| month = mar, | |
| year = {1995}, | |
| pages = {1--19} | |
| } | |
| @article{ng_reducing_2010, | |
| title = {Reducing {Graphene} {Oxide} on a {Visible}-{Light} {BiVO}4 {Photocatalyst} for an {Enhanced} {Photoelectrochemical} {Water} {Splitting}}, | |
| volume = {1}, | |
| issn = {1948-7185}, | |
| url = {http://dx.doi.org/10.1021/jz100978u}, | |
| doi = {10.1021/jz100978u}, | |
| abstract = {Bismuth vanadate (BiVO4) is incorporated with reduced graphene oxide (RGO) using a facile single-step photocatalytic reaction to improve its photoresponse in visible light. Remarkable 10-fold enhancement in photoelectrochemical water splitting reaction is observed on BiVO4?RGO composite compared with pure BiVO4 under visible illumination. This improvement is attributed to the longer electron lifetime of excited BiVO4 as the electrons are injected to RGO instantly at the site of generation, leading to a minimized charge recombination. Improved contact between BiVO4 particles with transparent conducting electrode using RGO scaffold also contributes to this photoresponse enhancement.}, | |
| number = {17}, | |
| urldate = {2015-07-31}, | |
| journal = {The Journal of Physical Chemistry Letters}, | |
| author = {Ng, Yun Hau and Iwase, Akihide and Kudo, Akihiko and Amal, Rose}, | |
| month = sep, | |
| year = {2010}, | |
| pages = {2607--2612} | |
| } | |
| @article{fernandez-torrente_long-range_2007, | |
| title = {Long-{Range} {Repulsive} {Interaction} between {Molecules} on a {Metal} {Surface} {Induced} by {Charge} {Transfer}}, | |
| volume = {99}, | |
| url = {http://link.aps.org/doi/10.1103/PhysRevLett.99.176103}, | |
| doi = {10.1103/PhysRevLett.99.176103}, | |
| abstract = {The adsorption of a molecular electron donor on Au(111) is characterized by the spontaneous formation of a superlattice of monomers spaced several nanometers apart. The coverage-dependent molecular pair distributions obtained from scanning tunneling microscopy data reveal an intermolecular long-range repulsive potential, which decreases as the inverse of the molecular separation. Density functional theory calculations show a charge accumulation in the molecules due to electron donation into the metal. Our results suggest that electrostatic repulsion between molecules persists on the surface of a metal.}, | |
| number = {17}, | |
| urldate = {2015-07-02}, | |
| journal = {Physical Review Letters}, | |
| author = {Fernandez-Torrente, I. and Monturet, S. and Franke, K. J. and Fraxedas, J. and Lorente, N. and Pascual, J. I.}, | |
| month = oct, | |
| year = {2007}, | |
| pages = {176103}, | |
| file = {APS Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/HC9S23SI/PhysRevLett.99.html:text/html;Full Text PDF:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/D35REAVC/Fernandez-Torrente et al. - 2007 - Long-Range Repulsive Interaction between Molecules.pdf:application/pdf} | |
| } | |
| @article{norskov_origin_2004, | |
| title = {Origin of the {Overpotential} for {Oxygen} {Reduction} at a {Fuel}-{Cell} {Cathode}}, | |
| volume = {108}, | |
| issn = {1520-6106}, | |
| url = {http://dx.doi.org/10.1021/jp047349j}, | |
| doi = {10.1021/jp047349j}, | |
| abstract = {We present a method for calculating the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations. We used that method in combination with detailed density functional calculations to develop a detailed description of the free-energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias. This allowed us to identify the origin of the overpotential found for this reaction. Adsorbed oxygen and hydroxyl are found to be very stable intermediates at potentials close to equilibrium, and the calculated rate constant for the activated proton/electron transfer to adsorbed oxygen or hydroxyl can account quantitatively for the observed kinetics. On the basis of a database of calculated oxygen and hydroxyl adsorption energies, the trends in the oxygen reduction rate for a large number of different transition and noble metals can be accounted for. Alternative reaction mechanisms involving proton/electron transfer to adsorbed molecular oxygen were also considered, and this peroxide mechanism was found to dominate for the most noble metals. The model suggests ways to improve the electrocatalytic properties of fuel-cell cathodes.}, | |
| number = {46}, | |
| urldate = {2015-04-27}, | |
| journal = {The Journal of Physical Chemistry B}, | |
| author = {Nørskov, J. K. and Rossmeisl, J. and Logadottir, A. and Lindqvist, L. and Kitchin, J. R. and Bligaard, T. and Jónsson, H.}, | |
| month = nov, | |
| year = {2004}, | |
| pages = {17886--17892}, | |
| file = {ACS Full Text PDF w/ Links:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/B5N3DAI3/Nørskov et al. - 2004 - Origin of the Overpotential for Oxygen Reduction a.pdf:application/pdf;ACS Full Text Snapshot:/Users/maxjh/Library/Application Support/Zotero/Profiles/y9hwubw4.default/zotero/storage/7HVHGXEU/jp047349j.html:text/html} | |
| } | |
| @article{van_rijn_comment_2010, | |
| title = {Comment on “{CO} {Oxidation} on {Pt}-{Group} {Metals} from {Ultrahigh} {Vacuum} to {Near} {Atmospheric} {Pressures}. 2. {Palladium} and {Platinum}”}, | |
| volume = {114}, | |
| url = {http://dx.doi.org/10.1021/jp911406x}, | |
| doi = {10.1021/jp911406x}, | |
| number = {14}, | |
| urldate = {2010-06-23}, | |
| journal = {The Journal of Physical Chemistry C}, | |
| author = {van Rijn, Richard and Balmes, Olivier and Felici, Roberto and Gustafson, Johan and Wermeille, Didier and Westerström, Rasmus and Lundgren, Edvin and Frenken, Joost W. M.}, | |
| month = apr, | |
| year = {2010}, | |
| pages = {6875--6876} | |
| } | |
| @article{mortensen_theoretical_1998-2, | |
| title = {A theoretical study of adsorbate–adsorbate interactions on {Ru}(0001)}, | |
| volume = {414}, | |
| issn = {0039-6028}, | |
| url = {http://www.sciencedirect.com/science/article/pii/S0039602898003112}, | |
| doi = {10.1016/S0039-6028(98)00311-2}, | |
| abstract = {Using density functional theory we study the effect of pre-adsorbed atoms on the dissociation of N2 and the adsorption of N, N2, and CO on Ru(0001). We have done calculations for pre-adsorbed Na, Cs, and S, and find that alkali atoms adsorbed close to a dissociating N2 molecule will lower the barrier for dissociation, whereas S will increase it. The interaction with alkali atoms is mainly of an electrostatic nature. The poisoning by S is due to two kinds of repulsive interactions: a Pauli repulsion and a reduced covalent bond strength between the adsorbate and the surface d-electrons. In order to investigate these different interactions in more detail, we look at three different species (N atoms, and terminally bonded N2 and CO) and use them as probes to study their interaction with two modifier atoms (Na and S). The two modifier atoms have very different properties, which allows us to decouple the different types of interactions. Adsorbed Na induces large electrostatic fields, which S does not, and S interacts strongly with Ru(4d) states and broadens and shifts the d band, which Na does not do.}, | |
| number = {3}, | |
| urldate = {2015-01-19}, | |
| journal = {Surface Science}, | |
| author = {Mortensen, J. J and Hammer, B and Nørskov, J. K}, | |
| month = sep, | |
| year = {1998}, | |
| keywords = {Alkali metals, Chemisorption, Density functional calculations, Nitrogen, ruthenium}, | |
| pages = {315--329} | |
| } | |
| @article{yokosawa_-situ_2016, | |
| title = {In-{Situ} {TEM} on {Epitaxial} and {Non}-{Epitaxial} {Oxidation} of {Pd} and {Reduction} of {PdO} at {P} = 0.2–0.7 bar and {T} = 20–650 °{C}}, | |
| copyright = {© 2016 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim}, | |
| issn = {1099-0682}, | |
| url = {http://onlinelibrary.wiley.com/doi/10.1002/ejic.201501353/abstract}, | |
| doi = {10.1002/ejic.201501353}, | |
| abstract = {The oxidation of Pd particles and subsequent reduction of PdO were studied in 0.2–0.7 bar O2 and H2 gas at 20–650 °C by in-situ transmission electron microscopy. The 15 nm thick Pd particles were 50–300 nm wide, and (111) oriented on the SiN support. Two oxidation mechanisms were observed: 1) the slow formation of epitaxial PdO at the Pd particle edges with orientations OR(1): PdO[201]//Pd[111] and PdO(020)//Pd\{022\}, 5.8° from OR(2): PdO[110]//Pd[100] and PdO[001]//Pd[001]. 2) the fast formation of randomly oriented PdO nucleating at the Pd particle edges. During the reduction process we observed epitaxial formation [OR(1) and OR(2)] as well as nonepitaxial formation of Pd (and Pd hydride). The formation of randomly oriented (5–10 nm) Pd particles on a (001) surface of PdO was much slower than of the epitaxial Pd grains on other PdO surfaces. A systematic study of the electron beam irradiation effect on the phase transformations showed that this effect can be avoided.}, | |
| language = {en}, | |
| urldate = {2016-06-15}, | |
| journal = {European Journal of Inorganic Chemistry}, | |
| author = {Yokosawa, Tadahiro and Tichelaar, Frans D. and Zandbergen, Henny W.}, | |
| month = jun, | |
| year = {2016}, | |
| keywords = {Heterogeneous catalysis, In-situ transmission electron microscopy, Nanoparticles, Oxidation, Palladium, Reduction}, | |
| pages = {n/a--n/a} | |
| } | |
| @article{kan_pdo101_2008, | |
| title = {A {PdO}(101) thin film grown on {Pd}(111) in ultrahigh vacuum}, | |
| volume = {602}, | |
| issn = {00396028}, | |
| url = {http://apps.isiknowledge.com/full_record.do?product=UA&search_mode=GeneralSearch&qid=2&SID=N28eH9fMMkLm8P4LNJo&page=1&doc=2&colname=WOS}, | |
| doi = {10.1016/j.susc.2008.03.007}, | |
| number = {9}, | |
| urldate = {2009-08-26}, | |
| journal = {Surface Science}, | |
| author = {Kan, H and Weaver, J}, | |
| month = may, | |
| year = {2008}, | |
| pages = {L53--L57} | |
| } | |
| @article{herschlag_consistent_2015, | |
| title = {A consistent hierarchy of generalized kinetic equation approximations to the master equation applied to surface catalysis}, | |
| volume = {142}, | |
| issn = {0021-9606, 1089-7690}, | |
| url = {http://scitation.aip.org/content/aip/journal/jcp/142/23/10.1063/1.4922515}, | |
| doi = {10.1063/1.4922515}, | |
| abstract = {We develop a hierarchy of approximations to the master equation for systems that exhibit translational invariance and finite-range spatial correlation. Each approximation within the hierarchy is a set of ordinary differential equations that considers spatial correlations of varying lattice distance; the assumption is that the full system will have finite spatial correlations and thus the behavior of the models within the hierarchy will approach that of the full system. We provide evidence of this convergence in the context of one- and two-dimensional numerical examples. Lower levels within the hierarchy that consider shorter spatial correlations are shown to be up to three orders of magnitude faster than traditional kinetic Monte Carlo methods (KMC) for one-dimensional systems, while predicting similar system dynamics and steady states as KMC methods. We then test the hierarchy on a two-dimensional model for the oxidation of CO on RuO2(110), showing that low-order truncations of the hierarchy efficiently capture the essential system dynamics. By considering sequences of models in the hierarchy that account for longer spatial correlations, successive mo |
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