description: |-
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      H2 mechanism
      Developed by N. Zettervall
      FOI, Sweden, 2021-02-04
      FOI Report No: FOI-D--1153--SE

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generator: cti2yaml
cantera-version: 3.0.0a4
date: Mon, 24 Jun 2024 11:26:48 +0200
input-files: [Z24_H2_20210204.cti]

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

phases:

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

species:

• 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: 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: 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: HYDROXYLRADIIU3/03
• 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: 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: 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: REFELEMENTG8/02
• 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: REFELEMENTRUS89

reactions:

• equation: H2 + O2 => H + HO2 # Reaction 1
  rate-constant: {A: 7.4e+05, b: 2.43, Ea: 5.35e+04}
• equation: ‘ H2 + M => H + H + M’ # Reaction 2
  type: three-body
  rate-constant: {A: 4.57e+19, b: -1.4, Ea: 105100}
  efficiencies: {H2: 2.5, H2O: 12.0, H: 1.0, O: 1.0, OH: 1.0, O2: 1.0, N2: 1.0,
  HO2: 1.0, H2O2: 1.0}
• equation: HO2 + H2 => H2O2 + H # Reaction 3
  rate-constant: {A: 3.0e+06, b: 2, Ea: 21000}
• equation: H + O2 => OH + O # Reaction 4
  rate-constant: {A: 1.8e+14, b: 0, Ea: 16800}
• equation: OH + O => H + O2 # Reaction 5
  rate-constant: {A: 1.2e+13, b: 0, Ea: 690}
• equation: O + H2 => OH + H # Reaction 6
  rate-constant: {A: 1.8e+10, b: 1, Ea: 8826}
• equation: OH + H => O + H2 # Reaction 7
  rate-constant: {A: 8.0e+09, b: 1, Ea: 6760}
• equation: H2 + OH => H2O + H # Reaction 8
  rate-constant: {A: 1.17e+09, b: 1.3, Ea: 3626}
• equation: H2O + H => H2 + OH # Reaction 9
  rate-constant: {A: 5.09e+09, b: 1.3, Ea: 18588}
• equation: OH + OH => O + H2O # Reaction 10
  rate-constant: {A: 6.0e+08, b: 1.3, Ea: 0}
• equation: O + H2O => OH + OH # Reaction 11
  rate-constant: {A: 5.9e+09, b: 1.3, Ea: 17029}
• equation: H + O2 + M => HO2 + M # Reaction 12
  type: three-body
  rate-constant: {A: 1.8e+18, b: -0.8, Ea: 0}
  efficiencies: {H2: 1, H2O: 6.5, N2: 0.4, O2: 0.4}
• equation: H + HO2 => OH + OH # Reaction 13
  rate-constant: {A: 4.0e+13, b: 0, Ea: 0}
• equation: H + HO2 => H2 + O2 # Reaction 14
  rate-constant: {A: 2.5e+13, b: 0, Ea: 700}
• equation: OH + HO2 => H2O + O2 # Reaction 15
  rate-constant: {A: 2.0e+13, b: 0, Ea: 1000}
• equation: HO2 + HO2 => H2O2 + O2 # Reaction 16
  rate-constant: {A: 8.0e+13, b: 0, Ea: 0}
• equation: H2O2 + M => OH + OH + M # Reaction 17
  type: three-body
  rate-constant: {A: 1.3e+17, b: 0.0, Ea: 45500}
• equation: H2O2 + N2 => OH + OH + N2 # Reaction 18
  type: pressure-dependent-Arrhenius
  rate-constants:
• {P: 1.0 atm, A: 1.3e+17, b: 0, Ea: 34500}
• {P: 5.0 atm, A: 1.3e+17, b: 0, Ea: 34500}
• {P: 10.0 atm, A: 1.3e+17, b: 0, Ea: 42500}
• {P: 30.0 atm, A: 1.3e+17, b: 0, Ea: 45500}
• equation: H2O2 + O2 => OH + OH + O2 # Reaction 19
  type: pressure-dependent-Arrhenius
  rate-constants:
• {P: 1.0 atm, A: 1.3e+17, b: 0, Ea: 34500}
• {P: 5.0 atm, A: 1.3e+17, b: 0, Ea: 34500}
• {P: 10.0 atm, A: 1.3e+17, b: 0, Ea: 42500}
• {P: 30.0 atm, A: 1.3e+17, b: 0, Ea: 45500}
• equation: OH + OH + M => H2O2 + M # Reaction 20
  type: three-body
  rate-constant: {A: 9.86e+14, b: 0, Ea: -5070}
• equation: H2O2 + OH => H2O + HO2 # Reaction 21
  rate-constant: {A: 1.0e+13, b: 0, Ea: 1800}
• equation: H2O + HO2 => H2O2 + OH # Reaction 22
  rate-constant: {A: 2.86e+13, b: 0, Ea: 32790}
• equation: OH + H + M => H2O + M # Reaction 23
  type: three-body
  rate-constant: {A: 2.2e+22, b: -2, Ea: 0}
• equation: H + H + M => H2 + M # Reaction 24
  type: three-body
  rate-constant: {A: 1.8e+18, b: -1, Ea: 0}