covdepsurf.yaml#

description: |-
  Coverage-dependent thermodynamic data for CO and O surface species
  on Pt. NASA polynomial coefficients are extracted from K. Blondal,
  J. Jelic, E. Mazeau, F. Studt, R.H. West, and C.F. Goldsmith,
  "Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous
  Systems: A Case Study in Catalytic Combustion of Methane on
  Platinum.", Ind. Eng. Chem. Res. vol. 58, 17682–17691 (2019).
  Coverage-dependencies data for CO-CO interaction are parametrized
  from DFT-calculated values. The calculations were done with
  PBE-D3 xc functional on a 3 x 3 Pt periodic slab. The CO-O
  interaction parameters is a made-up value for the cross-interaction
  demonstration purpose.

cantera-version: 3.0.0
date: Tue, 11 Oct 2022 14:23:01 -0500

phases:
- name: covdep_lin
  thermo: coverage-dependent-surface
  species: [Pt(s), CO(s)_lin]
  state:
    T: 300 K
    P: 1 atm
    coverages: {Pt(s): 1.0}
  site-density: 2.72e-09 mol/cm^2
  reference-state-coverage: 0.11

- name: covdep_pwlin
  thermo: coverage-dependent-surface
  species: [Pt(s), CO(s)_pwlin]
  state:
    T: 300 K
    P: 1 atm
    coverages: {Pt(s): 1.0}
  site-density: 2.72e-09 mol/cm^2
  reference-state-coverage: 0.11

- name: covdep_poly
  thermo: coverage-dependent-surface
  species: [Pt(s), CO(s)_poly]
  state:
    T: 300 K
    P: 1 atm
    coverages: {Pt(s): 1.0}
  site-density: 2.72e-09 mol/cm^2
  reference-state-coverage: 0.11

- name: covdep_int
  thermo: coverage-dependent-surface
  species: [Pt(s), CO(s)_int]
  state:
    T: 300 K
    P: 1 atm
    coverages: {Pt(s): 1.0}
  site-density: 2.72e-09 mol/cm^2
  reference-state-coverage: 0.11

- name: covdep_cross
  thermo: coverage-dependent-surface
  species: [Pt(s), CO(s)_cross, O(s)]
  state:
    T: 300 K
    P: 1 atm
    coverages: {Pt(s): 1.0}
  site-density: 2.72e-09 mol/cm^2
  reference-state-coverage: 0.11

species:
- name: Pt(s)
  composition: {Pt: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 1554.81, 5000.0]
    data:
    - [7.10129478e-03, -4.25609798e-05, 8.98507278e-08, -7.80169595e-11,
      2.32458299e-14, -0.876096726, -0.0311207473]
    - [0.16030291, -2.52239722e-04, 1.14183461e-07, -1.21476333e-11, 3.85825979e-16,
      -70.8116648, -0.909545048]

- name: CO(s)_lin
  composition: {Pt: 1, C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 891.33, 5000.0]
    data:
    - [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
      -3.45176032e+04, 4.3544767]
    - [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
      -3.43319289e+04, -4.85318015]
  coverage-dependencies:
    CO(s)_lin: {model: linear,
                units: {energy: eV, quantity: molec},
                enthalpy: 0.845, entropy: -0.051e-3,
                heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}

- name: CO(s)_pwlin
  composition: {Pt: 1, C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 891.33, 5000.0]
    data:
    - [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
      -3.45176032e+04, 4.3544767]
    - [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
      -3.43319289e+04, -4.85318015]
  coverage-dependencies:
    CO(s)_pwlin: {model: piecewise-linear,
                  units: {energy: eV, quantity: molec},
                  enthalpy-low: 0.433, enthalpy-high: 1.512,
                  enthalpy-change: 0.44,
                  entropy-low: 0.415e-3, entropy-high: -0.31e-3,
                  entropy-change: 0.22,
                  heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}

- name: CO(s)_poly
  composition: {Pt: 1, C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 891.33, 5000.0]
    data:
    - [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
      -3.45176032e+04, 4.3544767]
    - [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
      -3.43319289e+04, -4.85318015]
  coverage-dependencies:
    CO(s)_poly: {model: polynomial,
                 units: {energy: eV, quantity: molec},
                 enthalpy-coefficients: [0.129, 0.633, 0.325, 0.],
                 entropy-coefficients: [0.640e-3, -1.547e-3, 0.798e-3, 0.],
                 heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}

- name: CO(s)_int
  composition: {Pt: 1, C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 891.33, 5000.0]
    data:
    - [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
      -3.45176032e+04, 4.3544767]
    - [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
      -3.43319289e+04, -4.85318015]
  coverage-dependencies:
    CO(s)_int: {model: interpolative,
                units: {energy: eV, quantity: molec},
                enthalpy-coverages: [0.0, 0.11, 0.22, 0.33, 0.44, 0.56,
                                     0.67, 0.78, 0.89, 1.0],
                enthalpies: [0., 0., 0.104, 0.182, 0.173, 0.266,
                             0.413, 0.718, 0.880, 1.05],
                entropy-coverages: [0.0, 0.11, 0.22, 0.33, 0.44, 0.56,
                                    0.67, 0.78, 0.89, 1.0],
                entropies: [0., 0., 0.115e-3, 0.071e-3, 0.059e-3, -0.004e-3,
                            -0.023e-3, -0.071e-3, -0.074e-3, -0.115e-3],
                heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}

- name: CO(s)_cross
  composition: {Pt: 1, C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 891.33, 5000.0]
    data:
    - [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
      -3.45176032e+04, 4.3544767]
    - [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
      -3.43319289e+04, -4.85318015]
  coverage-dependencies:
    CO(s)_cross: {model: linear,
                  units: {energy: eV, quantity: molec},
                  enthalpy: 0.845, entropy: -0.051e-3,
                  heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}
    O(s): {model: linear,
           units: {energy: eV, quantity: molec},
           enthalpy: 0.412}

- name: O(s)
  composition: {Pt: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [100.0, 888.26, 5000.0]
    data:
    - [-0.759013067, 0.0189868498, -3.82473745e-05, 3.43558395e-08, -1.13974372e-11,
      -1.72389494e+04, 1.76017396]
    - [1.89893619, 2.03295425e-03, -1.19976574e-06, 2.32680659e-10, -1.53508282e-14,
      -1.75144954e+04, -9.6410408]
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