description: |2-
   H2-O2-CO mechanism
  Xiaoyu Li, Xiaoqing You, Fujia Wu, Chung K. Law,
  Uncertainty analysis of the kinetic model prediction for high-pressure H2/CO combustion,
  Proceedings of the Combustion Institute,
  Volume 35, Issue 1,
  2015,
  Pages 617-624,
  ISSN 1540-7489,
  https://doi.org/10.1016/j.proci.2014.07.047.

generator: cti2yaml
cantera-version: 2.6.0
date: Mon, 02 Jan 2023 22:29:11 -0800
input-files: [Li2015.cti]

units: {length: cm, quantity: mol, activation-energy: cal/mol}

phases:
- name: gas
  thermo: ideal-gas
  elements: [O, H, C, N, Ar, He]
  species: [AR, N2, H, H2, O, O2, OH, H2O, HO2, H2O2, HCO, CO, CO2, HE]
  kinetics: gas
  reactions: all
  transport: mixture-averaged
  state:
    T: 300.0
    P: 1.01325e+05

species:
- name: AR
  composition: {Ar: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491]
    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491]
  transport:
    model: gas
    geometry: atom
    diameter: 3.33
    well-depth: 136.5
  note: g5/97
- name: N2
  composition: {N: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [3.53100528, -1.23660988e-04, -5.02999433e-07, 2.43530612e-09, -1.40881235e-12,
      -1046.97628, 2.96747038]
    - [2.95257637, 1.3969004e-03, -4.92631603e-07, 7.86010195e-11, -4.60755204e-15,
      -923.948688, 5.87188762]
  transport:
    model: gas
    geometry: linear
    diameter: 3.621
    well-depth: 97.53
    polarizability: 1.76
    rotational-relaxation: 4.0
  note: G8/02
- name: H
  composition: {H: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
    - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285]
  transport:
    model: gas
    geometry: atom
    diameter: 2.05
    well-depth: 145.0
  note: L6/94
- name: H2
  composition: {H: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12,
      -917.935173, 0.683010238]
    - [2.93286575, 8.26608026e-04, -1.46402364e-07, 1.54100414e-11, -6.888048e-16,
      -813.065581, -1.02432865]
  transport:
    model: gas
    geometry: linear
    diameter: 2.92
    well-depth: 38.0
    polarizability: 0.79
    rotational-relaxation: 280.0
  note: REFELEMENTtpis78
- name: O
  composition: {O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12,
      2.91222592e+04, 2.05193346]
    - [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16,
      2.9226012e+04, 4.92229457]
  transport:
    model: gas
    geometry: atom
    diameter: 2.75
    well-depth: 80.0
  note: L1/90
- name: O2
  composition: {O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12,
      -1063.94356, 3.65767573]
    - [3.66096065, 6.56365811e-04, -1.41149627e-07, 2.05797935e-11, -1.29913436e-15,
      -1215.97718, 3.41536279]
  transport:
    model: gas
    geometry: linear
    diameter: 3.458
    well-depth: 107.4
    polarizability: 1.6
    rotational-relaxation: 3.8
  note: RUS89
- name: OH
  composition: {H: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12,
      3368.89836, -0.103998477]
    - [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15,
      3697.80808, 5.84494652]
  transport:
    model: gas
    geometry: linear
    diameter: 2.75
    well-depth: 80.0
  note: IU3/03
- name: H2O
  composition: {H: 2, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [4.1986352, -2.0364017e-03, 6.5203416e-06, -5.4879269e-09, 1.771968e-12,
      -3.0293726e+04, -0.84900901]
    - [2.6770389, 2.9731816e-03, -7.7376889e-07, 9.4433514e-11, -4.2689991e-15,
      -2.9885894e+04, 6.88255]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 2.605
    well-depth: 572.4
    dipole: 1.844
    rotational-relaxation: 4.0
  note: L5/89
- name: HO2
  composition: {H: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 5000.0]
    data:
    - [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12,
      264.018485, 3.7166622]
    - [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16,
      31.0206839, 2.95767672]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 3.458
    well-depth: 107.4
    rotational-relaxation: 1.0
  note: T1/09
- name: H2O2
  composition: {H: 2, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12,
      -1.77067437e+04, 3.27373319]
    - [4.57977305, 4.05326003e-03, -1.2984473e-06, 1.982114e-10, -1.13968792e-14,
      -1.80071775e+04, 0.664970694]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 3.458
    well-depth: 107.4
    rotational-relaxation: 3.8
  note: T8/03
- name: HCO
  composition: {H: 1, C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [4.22118584, -3.24392532e-03, 1.37799446e-05, -1.33144093e-08, 4.33768865e-12,
      3839.56496, 3.39437243]
    - [2.77217438, 4.95695526e-03, -2.48445613e-06, 5.89161778e-10, -5.33508711e-14,
      4011.91815, 9.79834492]
  transport:
    model: gas
    geometry: nonlinear
    diameter: 3.59
    well-depth: 498.0
  note: L12/89
- name: CO
  composition: {C: 1, O: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [3.57953347, -6.1035368e-04, 1.01681433e-06, 9.07005884e-10, -9.04424499e-13,
      -1.4344086e+04, 3.50840928]
    - [2.71518561, 2.06252743e-03, -9.98825771e-07, 2.30053008e-10, -2.03647716e-14,
      -1.41518724e+04, 7.81868772]
  transport:
    model: gas
    geometry: linear
    diameter: 3.65
    well-depth: 98.1
    polarizability: 1.95
    rotational-relaxation: 1.8
  note: TPIS79
- name: CO2
  composition: {C: 1, O: 2}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 3500.0]
    data:
    - [2.35677352, 8.98459677e-03, -7.12356269e-06, 2.45919022e-09, -1.43699548e-13,
      -4.83719697e+04, 9.90105222]
    - [3.85746029, 4.41437026e-03, -2.21481404e-06, 5.23490188e-10, -4.72084164e-14,
      -4.8759166e+04, 2.27163806]
  transport:
    model: gas
    geometry: linear
    diameter: 3.763
    well-depth: 244.0
    polarizability: 2.65
    rotational-relaxation: 2.1
  note: L7/88
- name: HE
  composition: {He: 1}
  thermo:
    model: NASA7
    temperature-ranges: [200.0, 1000.0, 6000.0]
    data:
    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974]
    - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974]
  transport:
    model: gas
    geometry: atom
    diameter: 2.576
    well-depth: 10.2
  note: L10/90

reactions:
- equation: 2 O + M <=> O2 + M  # Reaction 1
  type: three-body
  rate-constant: {A: 1.2e+17, b: -1.0, Ea: 0.0}
  efficiencies: {HE: 0.83, H2O: 15.4, AR: 0.83, CO: 1.75, CO2: 3.6, H2: 2.4}
- equation: O + H + M <=> OH + M  # Reaction 2
  type: three-body
  rate-constant: {A: 9.42e+18, b: -1.0, Ea: 0.0}
  efficiencies: {HE: 0.7, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, H2: 2.0}
- equation: O + H2 <=> H + OH  # Reaction 3
  rate-constant: {A: 3.87e+04, b: 2.7, Ea: 6260.0}
- equation: O + HO2 <=> OH + O2  # Reaction 4
  rate-constant: {A: 1.568e+13, b: 0.0, Ea: 0.0}
- equation: O + H2O2 <=> OH + HO2  # Reaction 5
  rate-constant: {A: 9.63e+06, b: 2.0, Ea: 4000.0}
- equation: H + O2 (+ M) <=> HO2 (+ M)  # Reaction 6
  type: falloff
  low-P-rate-constant: {A: 6.644e+19, b: -1.4, Ea: 0.0}
  high-P-rate-constant: {A: 5.373e+12, b: 0.44, Ea: 0.0}
  Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30}
  efficiencies: {HE: 0.53, H2O: 12.0, O2: 0.75, AR: 0.53, CO: 1.2, CO2: 2.4}
- equation: H + O2 <=> O + OH  # Reaction 7
  rate-constant: {A: 2.853e+16, b: -0.6707, Ea: 1.7041e+04}
- equation: 2 H + M <=> H2 + M  # Reaction 8
  type: three-body
  rate-constant: {A: 1.835e+18, b: -1.0, Ea: 0.0}
  efficiencies: {HE: 0.63, CO2: 0.0, H2: 0.0, AR: 0.63, H2O: 0.0}
- equation: 2 H + H2 <=> 2 H2  # Reaction 9
  rate-constant: {A: 1.651e+17, b: -0.6, Ea: 0.0}
- equation: 2 H + H2O <=> H2 + H2O  # Reaction 10
  rate-constant: {A: 1.101e+20, b: -1.25, Ea: 0.0}
- equation: 2 H + CO2 <=> H2 + CO2  # Reaction 11
  rate-constant: {A: 1.009e+21, b: -2.0, Ea: 0.0}
- equation: H + OH + M <=> H2O + M  # Reaction 12
  type: three-body
  rate-constant: {A: 3.059e+22, b: -2.0, Ea: 0.0}
  efficiencies: {HE: 0.38, H2O: 3.65, AR: 0.38, CO: 1.75, CO2: 3.6, H2: 0.73}
- equation: H + HO2 <=> O + H2O  # Reaction 13
  rate-constant: {A: 1.191e+13, b: 0.0, Ea: 671.0}
- equation: H + HO2 <=> O2 + H2  # Reaction 14
  rate-constant: {A: 3.738e+06, b: 2.12, Ea: -1172.0}
- equation: H + HO2 <=> 2 OH  # Reaction 15
  rate-constant: {A: 8.329e+13, b: 0.0, Ea: 635.0}
- equation: H + H2O2 <=> HO2 + H2  # Reaction 16
  rate-constant: {A: 1.21e+07, b: 2.0, Ea: 5200.0}
- equation: H + H2O2 <=> OH + H2O  # Reaction 17
  rate-constant: {A: 5.0e+12, b: 0.0, Ea: 3600.0}
- equation: OH + H2 <=> H + H2O  # Reaction 18
  rate-constant: {A: 1.974e+08, b: 1.51, Ea: 3430.0}
- equation: 2 OH (+ M) <=> H2O2 (+ M)  # Reaction 19
  type: falloff
  low-P-rate-constant: {A: 2.837e+11, b: 0.869, Ea: -8548.0}
  high-P-rate-constant: {A: 1.693e+10, b: 0.869, Ea: -2191.0}
  Troe: {A: 1.0, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30}
  efficiencies: {HE: 0.67, H2O: 6.0, AR: 0.67, CO: 1.75, CO2: 3.6, H2: 2.0}
- equation: 2 OH <=> O + H2O  # Reaction 20
  rate-constant: {A: 4.493e+04, b: 2.4, Ea: -2110.0}
- equation: OH + HO2 <=> O2 + H2O  # Reaction 21
  rate-constant: {A: 4.775e+13, b: 0.0, Ea: -497.0}
- equation: OH + H2O2 <=> HO2 + H2O  # Reaction 22
  rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.0}
  duplicate: true
- equation: OH + H2O2 <=> HO2 + H2O  # Reaction 23
  rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7272.0}
  duplicate: true
- equation: 2 HO2 <=> O2 + H2O2  # Reaction 24
  rate-constant: {A: 2.6e+11, b: 0.0, Ea: -1630.0}
  duplicate: true
- equation: 2 HO2 <=> O2 + H2O2  # Reaction 25
  rate-constant: {A: 8.4e+14, b: 0.0, Ea: 1.2e+04}
  duplicate: true
- equation: O + OH + M <=> HO2 + M  # Reaction 26
  type: three-body
  rate-constant: {A: 1.0e+15, b: 0.0, Ea: 0.0}
  efficiencies: {HE: 0.7, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, H2: 2.0}
- equation: CO + O (+ M) <=> CO2 (+ M)  # Reaction 27
  type: falloff
  low-P-rate-constant: {A: 7.72e+23, b: -2.79, Ea: 4191.0}
  high-P-rate-constant: {A: 8.98e+09, b: 0.0, Ea: 2384.0}
  efficiencies: {HE: 0.7, H2O: 12.0, AR: 0.7, CO: 1.75, CO2: 3.6, H2: 2.0}
- equation: CO + OH <=> CO2 + H  # Reaction 28
  rate-constant: {A: 9.416e+04, b: 2.053, Ea: -356.0}
  duplicate: true
- equation: CO + OH <=> CO2 + H  # Reaction 29
  rate-constant: {A: 7.693e+12, b: -0.664, Ea: 332.0}
  duplicate: true
- equation: CO + O2 <=> CO2 + O  # Reaction 30
  rate-constant: {A: 1.119e+12, b: 0.0, Ea: 4.77e+04}
- equation: CO + HO2 <=> CO2 + OH  # Reaction 31
  rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.7943e+04}
- equation: HCO + H <=> CO + H2  # Reaction 32
  rate-constant: {A: 2.21e+14, b: 0.0, Ea: 0.0}
- equation: HCO + O <=> CO + OH  # Reaction 33
  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
- equation: HCO + O <=> CO2 + H  # Reaction 34
  rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0}
- equation: HCO + OH <=> CO + H2O  # Reaction 35
  rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0}
- equation: HCO + O2 <=> CO + HO2  # Reaction 36
  rate-constant: {A: 1.204e+10, b: 0.807, Ea: -727.0}
- equation: HCO + M <=> CO + H + M  # Reaction 37
  type: three-body
  rate-constant: {A: 1.87e+17, b: -1.0, Ea: 1.7e+04}
  efficiencies: {CO2: 3.6, H2: 2.0, H2O: 12.0, CO: 1.75}
