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pemfc.yaml
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pemfc.yaml
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# For more information about this mechanism, see:
# http://reaflow.iwr.uni-heidelberg.de/~Olaf.Deutschmann/ for
#-------------------------------------------------------------------------------
#******************************************************************************#
#**** ***#
#**** CH4-O2 SURFACE MECHANISM ON PT ***#
#**** Version 1.2 November 1995 ***#
#**** O. Deutschmann, IWR, Heidelberg University, Germany ***#
#**** ***#
#**** Kinetic data: ***#
#**** k = A * T**b * exp (-Ea/RT) A b Ea ***#
#**** (cm,mol,s) - J/mol ***#
#**** ***#
#**** ***#
#******************************************************************************#
# Ref:- 1.) Deutschman et al., 26th Symp. (Intl.) on Combustion,1996
# pp. 1747-1754
#-------------------------------------------------------------------------------
# Converted to Cantera format
# by ck2cti on Thu Aug 21 07:58:45 2003
#-------------------------------------------------------------------------------
#-------------------------------------------------------------------------------
# Offsets
#-------------------------------------------------------------------------------
o2_offsets:
# affects thermo of O2(Naf): +0.64
offset1-1: &O2_offset1-1 4.40245636 #[3.782456360E+00 +0.64]
offset1-2: &O2_offset1-2 3.90253784 #[3.282537840E+00 +0.64]
# affects thermo of O(S): -5.25
offset2-1: &O2_offset2-1 -6.19986904 #[-9.498690400E-01 -5.25]
offset2-2: &O2_offset2-2 -3.30458200 #[ 1.945418000E+00 -5.25]
#-------------------------------------------------------------------------------
# Phase data
#-------------------------------------------------------------------------------
units: {length: cm, time: s, quantity: mol, activation-energy: J/mol}
# Define a gas mixture with species imported from GRI-Mech. Reactions will be
# imported from GRI-Mech 3.0, as long as they don't involve species not declared
# here. Transport properties will be computed using a mixture-averaged model.
phases:
- name: metal
thermo: electron-cloud
elements: [E]
species: [electron]
density: 0.5 g/cm^3
state: {T: 300.0, X: {electron: 1.0}}
- name: anode_gas
thermo: ideal-gas
elements: [O, H]
species:
- gri30.yaml/species: [H2, H2O]
transport: mixture-averaged
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, P: 1 atm, X: {H2: 0.95, H2O: 0.05}}
- name: cathode_gas
thermo: ideal-gas
elements: [O, H, N]
species:
- gri30.yaml/species: [O2, H2O, N2]
transport: mixture-averaged
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, P: 1 atm, X: {N2: 0.78, O2: 0.21, H2O: 0.03}}
- name: naf_bulk_an
thermo: ideal-condensed
elements: [H, E]
species: [H(Naf), H2(Naf)]
density: 8.01e-4 g/cm^3
state: {T: 300.0, X: {H(Naf): 1.0, H2(Naf): 5e-5}}
standard-concentration-basis: unity
- name: naf_bulk_ca
thermo: ideal-condensed
elements: [H, O, E]
species: [H(Naf), O2(Naf), H2O(Naf)]
density: 8.01e-4 g/cm^3
state: {T: 300.0, X: {H(Naf): 1.0, O2(Naf): 1e-2, H2O(Naf): 1e-1}}
standard-concentration-basis: unity
- name: naf_surf_an
thermo: ideal-surface
elements: [E]
species: [(S)]
phases: [naf_bulk_an, anode_gas]
site-density: 1.0
kinetics: surface
reactions: [anode-naf_s-reactions]
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, coverages: {(S): 1.0}}
- name: naf_gas_surf_ca
thermo: ideal-surface
elements: [E]
species: [(S)]
phases: [naf_bulk_ca, cathode_gas]
site-density: 1.0
kinetics: surface
reactions: [cathode-naf_gas_s-reactions]
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, coverages: {(S): 1.0}}
- name: naf_h2o_surf_ca
thermo: ideal-surface
elements: [E]
species: [(S)]
phases: [naf_bulk_ca, liquid_water]
site-density: 1.0
kinetics: surface
reactions: [cathode-naf_h2o_s-reactions]
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, coverages: {(S): 1.0}}
- name: Pt_surf_an
thermo: ideal-surface
elements: [Pt, H]
species: [Pt(S), H(S)]
phases: [metal, naf_bulk_an]
site-density: 2.7063e-9
kinetics: surface
reactions: [anode-Pt_s-reactions]
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, coverages: {Pt(S): 0.5, H(S): 0.5}}
# If considering a 1-step mechanism w/o surface sites
- name: Pt_surf_ca_1s
thermo: ideal-surface
elements: [Pt, O]
species: [Pt(S), O(S)]
phases: [metal, naf_bulk_ca, cathode_gas]
site-density: 2.7063e-9
kinetics: surface
reactions: [cathode-Pt_s-1step-reactions]
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, coverages: {Pt(S): 0.5, O(S): 0.5}}
# If considering a 2-step mechanism w/ surface sites
- name: Pt_surf_ca_2s
thermo: ideal-surface
elements: [Pt, O]
species: [Pt(S), O(S)]
phases: [metal, naf_bulk_ca, cathode_gas]
site-density: 2.7063e-9
kinetics: surface
reactions: [cathode-Pt_s-2step-reactions]
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, coverages: {Pt(S): 0.3, O(S): 0.7}}
- name: h2o_bulk_ca
thermo: fixed-stoichiometry
elements: [O, H]
species: [H2O(liq)]
state: {T: 300.0, P: 1 atm}
note: Created using liquidvapor.yaml reference from Cantera data.
- name: h2o_gas_surf_ca
thermo: ideal-surface
elements: [E]
species: [(S)]
phases: [liquid_water, cathode_gas]
site-density: 1.0
kinetics: surface
reactions: [cathode-h2o_gas_s-reactions]
skip-undeclared-elements: True
skip-undeclared-species: True
state: {T: 300.0, coverages: {(S): 1.0}}
#-------------------------------------------------------------------------------
# Species data:
#-------------------------------------------------------------------------------
species:
- name: electron
composition: {E: 1}
thermo:
model: constant-cp
h0: 0.0 kcal/mol
- name: H(Naf)
composition: {H: 1, E: -1}
thermo:
model: constant-cp
h0: -50.0 kJ/mol
equation-of-state:
model: constant-volume
molar-volume: 555 cm^3/mol
# Assumes a Henry's Law constant of 0.6 (c_H2_naf = 0.6*c_h2_g),
# from Shah Harvey etal, JPS 2007.
- name: H2(Naf)
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [ 2.344331120E+00, 7.980520750E-03, -1.947815100E-05,
2.015720940E-08, -7.376117610E-12, -9.179351730E+02, -2.814367587E+00]
- [ 3.337279200E+00, -4.940247310E-05, 4.994567780E-07,
-1.795663940E-10, 2.002553760E-14, -9.501589220E+02, -6.702401135E+00]
equation-of-state:
model: constant-volume
molar-volume: 28 cm^3/mol
# Assumes a Henry's Law constant of 0.1 (c_02_naf = c_o2_g/10),
# from Kamarajugadda Mazumder, JPS, 2012.
- name: O2(Naf)
composition: {O: 2}
thermo:
model: NASA7
temperature-ranges: [200.0, 1000.0, 3500.0]
data:
- [ *O2_offset1-1, -2.996734160E-03, 9.847302010E-06,
-9.681295090E-09, 3.243728370E-12, -1.063943560E+03, -1.619062199E+00]
- [ *O2_offset1-2, 1.483087540E-03, -7.579666690E-07,
2.094705550E-10, -2.167177940E-14, -1.088457720E+03, 1.764933609E-01]
equation-of-state:
model: constant-volume
molar-volume: 28 cm^3/mol
# Water species in CL Nafion: at present assumes same thermo values/properties
# as H2O(liq), but with modified polyvals to ensure V_w at 90% RH matches NR.
- name: H2O(Naf)
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [273.15, 600.0]
data:
# - [ 72.5575005, -0.662445402, 2.56198746e-03,
# -4.36591923e-06, 2.78178981e-09, -4.185935069619e+04, -288.280137] # X*V_bar / sum()
# - [ 71.4391651, -0.662445402, 2.56198746e-03,
# -4.36591923e-06, 2.78178981e-09, -4.18865499e+04, -288.280137] # EW, rho, etc
# - [ 72.5575005, -0.662445402, 2.56198746e-03,
# -4.36591923e-06, 2.78178981e-09, -4.18865499e+04, -288.280137] # pure h2o liq
- [ 72.5575005, -0.662445402, 2.56198746e-03,
-4.36591923e-06, 2.78178981e-09, -4.03546899e+04, -288.280137] # EW, rho, etc
equation-of-state:
model: constant-volume
molar-volume: 18 cm^3/mol
# dummy species for tpb
- name: (S)
composition: {}
thermo:
model: constant-cp
h0: 0.0 kJ/mol
s0: 0.0 J/mol/K
note: dummy species (needed for defining interfaces)
- name: Pt(S)
composition: {Pt: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 3000.0]
data:
- [ 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00]
- [ 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00, 0.0E+00]
- name: H(S)
composition: {H: 1, Pt: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 3000.0]
data:
- [ -1.302987700E+00, 5.417319900E-03, 3.127797200E-07,
-3.232853300E-09, 1.136282000E-12, -4.227707500E+03, 5.874323800E+00]
- [ 1.069699600E+00, 1.543223000E-03, -1.550092200E-07,
-1.657316500E-10, 3.835934700E-14, -5.054612800E+03, -7.155523800E+00]
- name: O(S)
composition: {O: 1, Pt: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 3000.0]
data:
- [ *O2_offset2-1, 7.404230500E-03, -1.045142400E-06,
-6.112042000E-09, 3.378799200E-12, -1.320991200E+04, 3.613790500E+00]
- [ *O2_offset2-2, 9.176164700E-04, -1.122671900E-07,
-9.909962400E-11, 2.430769900E-14, -1.400518700E+04, -1.153166300E+01]
- name: H2O(liq)
composition: {H: 2, O: 1}
thermo:
model: NASA7
temperature-ranges: [273.15, 600.0]
data:
- [ 72.5575005, -0.662445402, 2.56198746e-03,
-4.36591923e-06, 2.78178981e-09, -4.18865499e+04, -288.280137]
equation-of-state:
model: constant-volume
density: 1.0 g/cm^3
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
################################################################################
# Cathode reactions #
################################################################################
# Proton charge transfer at cathode surface:
# Activation energy adopted (loosely) from Anderson, etal, J Phys Chem B, 2005
# Two-step ORR at Pt surface
cathode-Pt_s-2step-reactions:
- equation: O2(Naf) + 2 Pt(S) <=> 2 O(S)
id: ca-Pt-2s-rxn-1
rate-constant: [1.9e12,0,0]
beta: 0.5
- equation: O(S) + 2 H(Naf) + 2 electron <=> H2O(Naf) + Pt(S)
id: ca-Pt-2s-rxn-2
exchange-current-density-formulation: True
rate-constant: [4.5e-2, 0, 0]
beta: 0.5
# Oxygen/Water transfer between liquid phase, gas, and Nafion
cathode-naf_gas_s-reactions:
- equation: O2 <=> O2(Naf)
id: ca-naf_gas_s-rxn-1
rate-constant: [2e2,0,0]
- equation: H2O <=> H2O(Naf)
id: ca-naf_gas_s-rxn-2
rate-constant: [5e-4,0,0]
cathode-naf_h2o_s-reactions:
- equation: H2O(liq) <=> H2O(Naf)
id: ca-naf_h2o_s-rxn-1
rate-constant: [2e2,0,0]
# Liquid/vapor water reaction
cathode-h2o_gas_s-reactions:
- equation: H2O <=> H2O(liq)
id: ca-h2o_gas_s-rxn-1
rate-constant: [2e2,0,0]
################################################################################
# Anode reactions #
################################################################################
anode-Pt_s-reactions:
# Proton charge transfer at Pt surface:
- equation: 2 H(Naf) + 2 electron <=> H2(Naf)
id: an-Pt-rxn-1
rate-constant: [2.0e-5,0,13683]
beta: 0.5
# Hydrogen transfer between gas and Nafion
anode-naf_s-reactions:
- equation: H2 <=> H2(Naf)
id: an-naf_s-rxn-1
rate-constant: [2e20,0,0]