cantera/test/data/surface-phases.yaml

phases:
- name: gas
  thermo: ideal-gas
  species: [{gas-species: all}]
  state: {T: 900 K, P: 1 atm, X: {H2: 0.4, Ar: 0.6}}

- name: Pt-surf
  thermo: ideal-surface
  adjacent-phases: [gas]
  kinetics: surface
  reactions: [Pt-reactions]
  species: [{Pt-surf-species: all}]
  site-density: 2.7063e-9 mol/cm^2
  state: {T: 900 K, P: 1 atm, coverages: {Pt(s): 0.5, H(s): 0.4, O(s): 0.1}}

- name: Pt-multi-sites
  thermo: ideal-surface
  adjacent-phases: [gas]
  kinetics: surface
  reactions: [Pt-reactions, Pt-multisite-reactions]
  species: [{Pt-surf-species: all}, {multi-site-species: all}]
  site-density: 2.7063e-9 mol/cm^2
  state:
    T: 900 K
    P: 1 atm
    coverages: {Pt(s): 0.35, H(s): 0.4, O(s): 0.1, O2(s): 0.15}

- name: TPB
  thermo: edge
  species: [{tpb-species: [(tpb)]}]
  site-density: 5e-17 mol/cm
  state: {T: 1073.15 K, P: 1 atm, coverages: {(tpb): 1.0}}

- name: graphite
  thermo: lattice
  species: [{graphite-anode-species: [C6, LiC6]}]
  state: {T: 300, P: 101325, X: {C6: 1.0, LiC6: 1e-5}}
  density: 2.26 g/cm^3

- name: electrolyte
  thermo: lattice
  species: [{graphite-anode-species: [Li+(e), PF6-(e), EC(e), EMC(e)]}]
  density: 1208.2 kg/m^3
  state:
    T: 300
    P: 101325
    X: {Li+(e): 0.08, PF6-(e): 0.08, EC(e): 0.28, EMC(e): 0.56}

- name: anode-surface
  thermo: ideal-surface
  adjacent-phases: [graphite, electrolyte]
  kinetics: surface
  reactions: [graphite-anode-reactions]
  species: [{graphite-anode-species: [(int)]}]
  site-density: 1.0 mol/cm^2
  state:
    T: 300
    P: 101325


gas-species:
- name: H2
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.34433112, 0.00798052075, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
    - [3.3372792, -4.94024731e-05, 4.99456778e-07, -1.79566394e-10, 2.00255376e-14,
      -950.158922, -3.20502331]
- name: H
  composition: {H: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
      25473.6599, -0.446682853]
    - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
      25473.6599, -0.446682914]
- name: Ar
  composition: {Ar: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300.0, 5000.0]
    data:
    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.366]


Pt-surf-species:
- name: Pt(s)
  composition: {Pt: 1}
  thermo:
    model: constant-cp
- name: H(s)
  composition: {H: 1, Pt: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300, 1000, 3000]
    data:
    - [-1.3029877E+00, 5.4173199E-03, 3.1277972E-07, -3.2328533E-09,
       1.1362820E-12, -4.2277075E+03, 5.8743238E+00]
    - [1.0696996E+00, 1.5432230E-03, -1.5500922E-07, -1.6573165E-10,
       3.8359347E-14, -5.0546128E+03, -7.1555238E+00]
- name: O(s)
  composition: {O: 1, Pt: 1}
  thermo:
    model: NASA7
    temperature-ranges: [300, 1000, 3000]
    data:
    - [-9.4986904E-01, 7.4042305E-03, -1.0451424E-06, -6.1120420E-09,
       3.3787992E-12, -1.3209912E+04, 3.6137905E+00]
    - [1.9454180E+00, 9.1761647E-04, -1.1226719E-07, -9.9099624E-11,
       2.4307699E-14, -1.4005187E+04, -1.1531663E+01]

multi-site-species:
- name: O2(s)
  composition: {O: 2, Pt: 2}
  sites: 2
  thermo:
    model: NASA7
    temperature-ranges: [300, 1000, 3000]
    data:
    - [-9.4986904E-01, 7.4042305E-03, -1.0451424E-06, -6.1120420E-09,
       3.3787992E-12, -1.3209912E+04, 3.6137905E+00]
    - [1.9454180E+00, 9.1761647E-04, -1.1226719E-07, -9.9099624E-11,
       2.4307699E-14, -1.4005187E+04, -1.1531663E+01]


tpb-species:
- name: (tpb)
  composition: {}
  thermo:
    model: constant-cp


Pt-reactions:
- equation: H2 + 2 Pt(s) => 2 H(s)
  rate-constant: {A: 4.4579e10 cm^3/mol/s, b: 0.5, Ea: 0.0}
  orders: {H2: 1.0, Pt(s): 1.0}
- equation: 2 H(s) => H2 + 2 Pt(s)
  rate-constant: {A: 3.7e21 cm^2/mol/s, b: 0, Ea: 67400 J/mol}
  coverage-dependencies: {H(s): {a: 0, m: 0, E: -6000 J/mol}}
- equation: H + Pt(s) => H(s)
  sticking-coefficient: [1.0, 0.0, 0.0]

Pt-multisite-reactions:
- equation: 2 O(s) <=> O2(s)
  rate-constant: {A: 3.1e9 cm^2/mol/s, b: 0.0, Ea: 0.0}
  # dummy reaction for polynomial Ea coverage dependence
  coverage-dependencies:
    {O(s): {a: 0, m: 0, E: [1.0e3 J/mol, 3.0e3 J/mol,
                            -7.0e4 J/mol, 5.0e3 J/mol]}}

graphite-anode-species:
- name: EC(e)
  composition: {C: 3, H: 4, O: 3}
  thermo: {model: constant-cp}
- name: EMC(e)
  composition: {C: 4, H: 8, O: 3}
  thermo: {model: constant-cp}
- name: O2(e)
  composition: {O: 2}
  thermo:
    model: constant-cp
    h0: 0.00177285 kJ/mol
    s0: 143.5777069 J/mol/K
- name: Li+(e)
  composition: {Li: 1, E: -1}
  thermo: {model: constant-cp}
- name: PF6-(e)
  composition: {P: 1, F: 6, E: 1}
  thermo: {model: constant-cp}
- name: C6
  composition: {C: 6}
  thermo: {model: constant-cp}
- name: LiC6
  composition: {C: 6, Li: 1, E: -1}
  thermo:
    model: constant-cp
    h0: -11.65 kJ/mol
# dummy species for anode/electrolyte interface
- name: (int)
  composition: {}
  thermo: {model: constant-cp}


graphite-anode-reactions:
- units: {length: cm, quantity: mol}
- equation: LiC6 <=> Li+(e) + C6
  rate-constant: [5.74, 0.0, 0.0]
  beta: 0.4