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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},