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[Examples] Move input for coverage dependent surface to submodule
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Ray Speth
Ray Speth
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description: |-
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Coverage-dependent thermodynamic data for CO and O surface species
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on Pt. NASA polynomial coefficients are extracted from K. Blondal,
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J. Jelic, E. Mazeau, F. Studt, R.H. West, and C.F. Goldsmith,
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"Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous
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Systems: A Case Study in Catalytic Combustion of Methane on
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Platinum.", Ind. Eng. Chem. Res. vol. 58, 17682–17691 (2019).
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Coverage-dependencies data for CO-CO interaction are parametrized
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from DFT-calculated values. The calculations were done with
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PBE-D3 xc functional on a 3 x 3 Pt periodic slab. The CO-O
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interaction parameters is a made-up value for the cross-interaction
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demonstration purpose.
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cantera-version: 3.0.0
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date: Tue, 11 Oct 2022 14:23:01 -0500
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phases:
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- name: covdep_lin
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thermo: coverage-dependent-surface
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species: [Pt(s), CO(s)_lin]
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state:
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T: 300 K
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P: 1 atm
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coverages: {Pt(s): 1.0}
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site-density: 2.72e-09 mol/cm^2
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reference-state-coverage: 0.11
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- name: covdep_pwlin
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thermo: coverage-dependent-surface
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species: [Pt(s), CO(s)_pwlin]
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state:
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T: 300 K
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P: 1 atm
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coverages: {Pt(s): 1.0}
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site-density: 2.72e-09 mol/cm^2
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reference-state-coverage: 0.11
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- name: covdep_poly
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thermo: coverage-dependent-surface
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species: [Pt(s), CO(s)_poly]
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state:
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T: 300 K
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P: 1 atm
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coverages: {Pt(s): 1.0}
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site-density: 2.72e-09 mol/cm^2
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reference-state-coverage: 0.11
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- name: covdep_int
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thermo: coverage-dependent-surface
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species: [Pt(s), CO(s)_int]
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state:
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T: 300 K
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P: 1 atm
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coverages: {Pt(s): 1.0}
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site-density: 2.72e-09 mol/cm^2
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reference-state-coverage: 0.11
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- name: covdep_cross
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thermo: coverage-dependent-surface
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species: [Pt(s), CO(s)_cross, O(s)]
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state:
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T: 300 K
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P: 1 atm
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coverages: {Pt(s): 1.0}
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site-density: 2.72e-09 mol/cm^2
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reference-state-coverage: 0.11
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species:
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- name: Pt(s)
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composition: {Pt: 1}
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thermo:
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model: NASA7
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temperature-ranges: [100.0, 1554.81, 5000.0]
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data:
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- [7.10129478e-03, -4.25609798e-05, 8.98507278e-08, -7.80169595e-11,
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2.32458299e-14, -0.876096726, -0.0311207473]
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- [0.16030291, -2.52239722e-04, 1.14183461e-07, -1.21476333e-11, 3.85825979e-16,
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-70.8116648, -0.909545048]
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- name: CO(s)_lin
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composition: {Pt: 1, C: 1, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [100.0, 891.33, 5000.0]
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data:
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- [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
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-3.45176032e+04, 4.3544767]
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- [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
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-3.43319289e+04, -4.85318015]
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coverage-dependencies:
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CO(s)_lin: {model: linear,
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units: {energy: eV, quantity: molec},
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enthalpy: 0.845, entropy: -0.051e-3,
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heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}
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- name: CO(s)_pwlin
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composition: {Pt: 1, C: 1, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [100.0, 891.33, 5000.0]
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data:
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- [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
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-3.45176032e+04, 4.3544767]
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- [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
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-3.43319289e+04, -4.85318015]
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coverage-dependencies:
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CO(s)_pwlin: {model: piecewise-linear,
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units: {energy: eV, quantity: molec},
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enthalpy-low: 0.433, enthalpy-high: 1.512,
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enthalpy-change: 0.44,
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entropy-low: 0.415e-3, entropy-high: -0.31e-3,
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entropy-change: 0.22,
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heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}
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- name: CO(s)_poly
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composition: {Pt: 1, C: 1, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [100.0, 891.33, 5000.0]
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data:
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- [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
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-3.45176032e+04, 4.3544767]
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- [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
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-3.43319289e+04, -4.85318015]
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coverage-dependencies:
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CO(s)_poly: {model: polynomial,
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units: {energy: eV, quantity: molec},
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enthalpy-coefficients: [0.129, 0.633, 0.325, 0.],
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entropy-coefficients: [0.640e-3, -1.547e-3, 0.798e-3, 0.],
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heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}
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- name: CO(s)_int
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composition: {Pt: 1, C: 1, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [100.0, 891.33, 5000.0]
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data:
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- [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
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-3.45176032e+04, 4.3544767]
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- [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
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-3.43319289e+04, -4.85318015]
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coverage-dependencies:
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CO(s)_int: {model: interpolative,
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units: {energy: eV, quantity: molec},
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enthalpy-coverages: [0.0, 0.11, 0.22, 0.33, 0.44, 0.56,
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0.67, 0.78, 0.89, 1.0],
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enthalpies: [0., 0., 0.104, 0.182, 0.173, 0.266,
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0.413, 0.718, 0.880, 1.05],
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entropy-coverages: [0.0, 0.11, 0.22, 0.33, 0.44, 0.56,
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0.67, 0.78, 0.89, 1.0],
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entropies: [0., 0., 0.115e-3, 0.071e-3, 0.059e-3, -0.004e-3,
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-0.023e-3, -0.071e-3, -0.074e-3, -0.115e-3],
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heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}
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- name: CO(s)_cross
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composition: {Pt: 1, C: 1, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [100.0, 891.33, 5000.0]
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data:
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- [-1.38214121, 0.0375305409, -8.29758476e-05, 8.09701555e-08, -2.85470829e-11,
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-3.45176032e+04, 4.3544767]
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- [1.3809066, 8.0571901e-03, -4.6430896e-06, 8.91170699e-10, -5.90048361e-14,
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-3.43319289e+04, -4.85318015]
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coverage-dependencies:
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CO(s)_cross: {model: linear,
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units: {energy: eV, quantity: molec},
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enthalpy: 0.845, entropy: -0.051e-3,
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heat-capacity-a: 0.020e-3, heat-capacity-b: -0.152e-3}
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O(s): {model: linear,
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units: {energy: eV, quantity: molec},
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enthalpy: 0.412}
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- name: O(s)
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composition: {Pt: 1, O: 1}
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thermo:
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model: NASA7
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temperature-ranges: [100.0, 888.26, 5000.0]
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data:
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- [-0.759013067, 0.0189868498, -3.82473745e-05, 3.43558395e-08, -1.13974372e-11,
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-1.72389494e+04, 1.76017396]
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- [1.89893619, 2.03295425e-03, -1.19976574e-06, 2.32680659e-10, -1.53508282e-14,
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-1.75144954e+04, -9.6410408]
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@ -1 +1 @@
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Subproject commit 4cf3af2dc1a2d34c530e32ce50043aa95be7e402
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Subproject commit dbc42129c998c3a977dfa2a8b779851776fb2982
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@ -19,7 +19,7 @@ coverage. That is, it encompasses CO*-CO* interaction as well as CO*-O*
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interaction. The CO* enthalpy is plotted as a function of CO* and O*
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coverages.
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Requires: cantera >= 3.0.0, matplotlib >= 2.0
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Requires: cantera >= 3.1.0, matplotlib >= 2.0
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.. tags:: Python, thermodynamics, surface chemistry, catalysis
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"""
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@ -56,7 +56,7 @@ i_CO = 1
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for model in models_dict:
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# dependency parameters are provided in covdepsurf.yaml
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# import a phase from covdepsurf.yaml and set temperature and pressure
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phase = ct.Interface('covdepsurf.yaml',
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phase = ct.Interface('example_data/covdepsurf.yaml',
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models_dict[model]['phase_name'])
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phase.TP = 300, ct.one_atm
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# under the current model, create empty lists to store enthalpy and
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@ -100,7 +100,7 @@ plt.clf()
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# second demonstration: coverage dependence from self- and cross-interaction
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# import a phase with both types of lateral interactions
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phase = ct.Interface('covdepsurf.yaml', 'covdep_cross')
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phase = ct.Interface('example_data/covdepsurf.yaml', 'covdep_cross')
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phase.TP = 300, ct.one_atm
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# create an array of coverages
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