YAML electrochemical surface mechanism

sofc.yaml

units: {length: cm, quantity: mol, activation-energy: kJ/mol}

phases:
- name: gas
  thermo: ideal-gas
  elements: [H, O, N]
  species:
  - gri30.yaml/species: [H2, H2O, N2, O2]
  transport: mixture-averaged
  state:
    T: 1073.15
    P: 1.01325e+05
    X: {H2: 0.95, H2O: 0.05}
- name: metal
  thermo: metal-electron
  elements: [E]
  species: [electron]
  state:
    T: 1073.15
    X: {electron: 1.0}
  density: 9.0 kg/m^3
- name: oxide_bulk
  thermo: constant-density
  elements: [O, E]
  species: [Ox, VO**]
  state:
    T: 1073.15
    P: 1.01325e+05
    X: {Ox: 0.95, VO**: 0.05}
  density: 0.7 g/cm^3
- name: metal_surface
  thermo: surface
  elements: [H, O]
  species: [(m), H(m), O(m), OH(m), H2O(m)]
  kinetics: surface
  reactions: [metal_surface-reactions]
  state:
    T: 973.0
    coverages: {(m): 0.5, H(m): 0.5}
  site-density: 2.6e-09
- name: oxide_surface
  thermo: surface
  elements: [O, H, E]
  species: [(ox), O''(ox), OH'(ox), H2O(ox)]
  kinetics: surface
  reactions: [oxide_surface-reactions]
  state:
    T: 1073.15
    coverages: {O''(ox): 2.0, (ox): 0.0}
  site-density: 2.0e-09
- name: tpb
  thermo: edge
  elements: [H, O]
  species: [(tpb)]
  kinetics: edge
  reactions: [tpb-reactions]
  state:
    T: 1073.15
    coverages: {(tpb): 1.0}
  site-density: 5.0e-17

species:
- name: electron
  composition: {E: 1}
  thermo:
    model: constant-cp
    h0: 0.0 kcal/mol
- name: VO**
  composition: {}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
- name: Ox
  composition: {O: 1, E: 2}
  thermo:
    model: constant-cp
    h0: -170.0 kJ/mol
    s0: 50.0 J/K/mol
- name: (m)
  composition: {}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
- name: H(m)
  composition: {H: 1}
  thermo:
    model: constant-cp
    h0: -35.0 kJ/mol
    s0: 37.0 J/mol/K
- name: O(m)
  composition: {O: 1}
  thermo:
    model: constant-cp
    h0: -220.0 kJ/mol
    s0: 37.0 J/mol/K
- name: OH(m)
  composition: {O: 1, H: 1}
  thermo:
    model: constant-cp
    h0: -198.0 kJ/mol
    s0: 102.0 J/mol/K
- name: H2O(m)
  composition: {H: 2, O: 1}
  thermo:
    model: constant-cp
    h0: -281.0 kJ/mol
    s0: 123.0 J/mol/K
- name: O''(ox)
  composition: {O: 1, E: 2}
  thermo:
    model: constant-cp
    h0: -170.0 kJ/mol
    s0: 50.0 J/K/mol
- name: OH'(ox)
  composition: {O: 1, H: 1, E: 1}
  thermo:
    model: constant-cp
    h0: -220.0 kJ/mol
    s0: 87.0 J/mol/K
- name: (ox)
  composition: {}
  thermo:
    model: constant-cp
    h0: 0.0 kJ/mol
    s0: 0.0 J/mol/K
- name: H2O(ox)
  composition: {H: 2, O: 1}
  thermo:
    model: constant-cp
    h0: -265.0 kJ/mol
    s0: 98.0 J/mol/K
- name: (tpb)
  composition: {}
  thermo:
    model: constant-cp

metal_surface-reactions:
- equation: H2 + (m) + (m) <=> H(m) + H(m)  # Reaction 1
  sticking-coefficient: {A: 0.1, b: 0, Ea: 0}
- equation: O2 + (m) + (m) <=> O(m) + O(m)  # Reaction 2
  sticking-coefficient: {A: 0.1, b: 0, Ea: 0}
- equation: H2O + (m) <=> H2O(m)  # Reaction 3
  sticking-coefficient: {A: 1.0, b: 0, Ea: 0}
- equation: H(m) + O(m) <=> OH(m) + (m)  # Reaction 4
  rate-constant: {A: 5.0e+22, b: 0, Ea: 100.0}
- equation: H(m) + OH(m) <=> H2O(m) + (m)  # Reaction 5
  rate-constant: {A: 5.0e+20, b: 0, Ea: 40.0}
- equation: OH(m) + OH(m) <=> H2O(m) + O(m)  # Reaction 6
  rate-constant: {A: 5.0e+21, b: 0, Ea: 100.0}

oxide_surface-reactions:
- equation: (ox) + Ox <=> VO** + O''(ox)  # Reaction 7
  rate-constant: {A: 5.0e+08, b: 0.0, Ea: 0.0}
- equation: H2O(ox) <=> H2O + (ox)  # Reaction 8
  rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0 kJ/mol}
- equation: H2O(ox) + O''(ox) <=> OH'(ox) + OH'(ox)  # Reaction 9
  rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0 kJ/mol}

tpb-reactions:
- equation: H(m) + O''(ox) <=> (m) + electron + OH'(ox)  # Reaction 10
  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 120.0}
  beta: 0.5
- equation: O(m) + (ox) + 2 electron <=> (m) + O''(ox)  # Reaction 11
  rate-constant: {A: 5.0e+13, b: 0.0, Ea: 120.0}
  beta: 0.5