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Ammonia-Ru-Ba-YSZ.yaml
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Ammonia-Ru-Ba-YSZ.yaml
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description: |-
Ru-Ba/YSZ mechanism
generator: ck2yaml
input-files: [chem.inp, therm.dat, tran.dat, surf.inp]
cantera-version: 2.6.0
date: Wed, 03 Aug 2022 14:22:42 -0400
units: {length: cm, time: s, quantity: mol, activation-energy: kJ/mol}
phases:
- name: gas
thermo: ideal-gas
elements: [H, N, Ru, Ar]
species: [H2, NH3, N2, AR]
transport: mixture-averaged
state: {T: 300.0, P: 1 atm}
- name: Ru_surface
thermo: ideal-surface
adjacent-phases: [gas]
elements: [H, N, Ru, Ar]
species: [Ru(s), N(s), H(s), NH(s), NH2(s), NH3(s)]
site-density: 2.6079e-09
Motz-Wise: false
kinetics: surface
state: {T: 300.0, P: 1 atm}
species:
- name: H2
composition: {H: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.298124, 8.249441e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13,
-1012.5209, -3.294094]
- [2.991423, 7.000644e-04, -5.633828e-08, -9.231578e-12, 1.5827519e-15,
-835.034, -1.3551101]
note: '121286'
transport:
model: gas
geometry: linear
well-depth: 38.0
diameter: 2.92
polarizability: 0.79
rotational-relaxation: 280.0
- name: NH3
composition: {N: 1, H: 3}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [2.204351, 0.010114765, -1.4652648e-05, 1.447235e-08, -5.328509e-12,
-6525.488, 8.127138]
- [2.461904, 6.059166e-03, -2.004976e-06, 3.136003e-10, -1.938317e-14,
-6493.269, 7.472097]
note: '121386'
transport:
model: gas
geometry: nonlinear
well-depth: 481.0
diameter: 2.92
dipole: 1.47
rotational-relaxation: 10.0
- name: N2
composition: {N: 2}
thermo:
model: NASA7
temperature-ranges: [300.0, 1000.0, 5000.0]
data:
- [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12,
-1020.9, 3.950372]
- [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15,
-922.7977, 5.980528]
note: '121286'
transport:
model: gas
geometry: linear
well-depth: 97.53
diameter: 3.621
polarizability: 1.76
rotational-relaxation: 4.0
- 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]
note: |-
120186
FROM GRI MECHANISM
transport:
model: gas
geometry: atom
well-depth: 136.5
diameter: 3.33
- name: Ru(s)
composition: {Ru: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 5000.0]
data:
- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- name: N(s)
composition: {N: 1, Ru: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 5000.0]
data:
- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- name: H(s)
composition: {H: 1, Ru: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 5000.0]
data:
- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- name: NH(s)
composition: {N: 1, H: 1, Ru: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 5000.0]
data:
- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- name: NH2(s)
composition: {H: 2, N: 1, Ru: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 5000.0]
data:
- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
- name: NH3(s)
composition: {H: 3, N: 1, Ru: 1}
thermo:
model: NASA7
temperature-ranges: [300.0, 5000.0]
data:
- [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
reactions:
- equation: N2 + Ru(s) + Ru(s) => N(s) + N(s) # Reaction 1
sticking-coefficient: {A: 2.892e-06, b: 0.0, Ea: 38.949}
- equation: N(s) + N(s) => Ru(s) + Ru(s) + N2 # Reaction 2
rate-constant: {A: 2.015e+17, b: -0.279, Ea: 148.027}
coverage-dependencies:
N(s): [0.0, 0.0, -14.0]
- equation: H2 + Ru(s) + Ru(s) => H(s) + H(s) # Reaction 3
sticking-coefficient: {A: 4.007e-03, b: 0.0, Ea: 0.0}
- equation: H(s) + H(s) => Ru(s) + Ru(s) + H2 # Reaction 4
rate-constant: {A: 3.6e+20, b: 0.658, Ea: 91.948}
coverage-dependencies:
H(s): [0.0, 0.0, -2.0]
- equation: NH3 + Ru(s) => NH3(s) # Reaction 5
sticking-coefficient: {A: 1.247e-05, b: 0.0, Ea: 0.0}
- equation: NH3(s) => Ru(s) + NH3 # Reaction 6
rate-constant: {A: 2.235e+11, b: 0.083, Ea: 83.536}
- equation: H(s) + N(s) => NH(s) + Ru(s) # Reaction 7
rate-constant: {A: 8.424e+20, b: 0.0, Ea: 83.62}
coverage-dependencies:
N(s): [0.0, 0.0, -7.0]
- equation: NH(s) + Ru(s) => H(s) + N(s) # Reaction 8
rate-constant: {A: 6.813e+19, b: 0.207, Ea: 30.972}
coverage-dependencies:
H(s): [0.0, 0.0, 1.0]
- equation: NH(s) + H(s) => NH2(s) + Ru(s) # Reaction 9
rate-constant: {A: 4.949e+19, b: 0.083, Ea: 75.236}
- equation: NH2(s) + Ru(s) => NH(s) + H(s) # Reaction 10
rate-constant: {A: 8.321e+19, b: -0.083, Ea: 15.767}
coverage-dependencies:
H(s): [0.0, 0.0, 1.0]
- equation: NH2(s) + H(s) => NH3(s) + Ru(s) # Reaction 11
rate-constant: {A: 3.886e+19, b: 0.083, Ea: 17.036}
- equation: NH3(s) + Ru(s) => NH2(s) + H(s) # Reaction 12
rate-constant: {A: 1.478e+20, b: 0.0, Ea: 64.98}
coverage-dependencies:
H(s): [0.0, 0.0, 1.0]