units(length = "cm", time = "s", quantity = "mol", act_energy = "J/mol") enable_motz_wise() ideal_gas(name = "gas", elements = "O H C N Ar", species = """gri30: H2 H O O2 OH H2O HO2 H2O2 C CH CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH AR N2""", transport = 'Mix', reactions = 'gri30: all', options = ['skip_undeclared_elements', 'skip_undeclared_species'], initial_state = state(temperature = 300.0, pressure = OneAtm, mole_fractions = 'CH4:0.095, O2:0.21, AR:0.79') ) ideal_interface(name = "Pt_surf", elements = " Pt H O C ", species = """ ptcombust: PT(S) H(S) H2O(S) OH(S) CO(S) CO2(S) CH3(S) CH2(S)s CH(S) C(S) O(S) """, phases = "gas", site_density = 2.7063e-9, reactions = "all", initial_state = state(temperature = 900.0, coverages = 'O(S):0.0, PT(S):0.5, H(S):0.5') ) # Reaction 1 surface_reaction("H2 + 2 PT(S) => 2 H(S)", [4.45790E+10, 0.5, 0], order = "PT(S):1") # Reaction 2 surface_reaction( "2 H(S) => H2 + 2 PT(S)", Arrhenius(3.70000E+21, 0, 67400, coverage = ['H(S)', 0.0, 0.0, -6000.0])) # Reaction 3 surface_reaction( "H + PT(S) => H(S)", stick(1.00000E+00, 0, 0)) # Reaction 4 surface_reaction( "O2 + 2 PT(S) => 2 O(S)", Arrhenius(1.80000E+21, -0.5, 0), options = 'duplicate') # Reaction 5 surface_reaction( "O2 + 2 PT(S) => 2 O(S)", stick(2.30000E-02, 0, 0, motz_wise=False), options = 'duplicate') # Reaction 6 surface_reaction( "2 O(S) => O2 + 2 PT(S)", Arrhenius(3.70000E+21, 0, 213200, coverage = ['O(S)', 0.0, 0.0, -60000.0]) ) # Reaction 7 surface_reaction( "O + PT(S) => O(S)", stick(1.00000E+00, 0, 0)) # Reaction 8 surface_reaction( "H2O + PT(S) => H2O(S)", stick(7.50000E-01, 0, 0)) # Reaction 9 surface_reaction( "H2O(S) => H2O + PT(S)", [1.00000E+13, 0, 40300]) # Reaction 10 surface_reaction( "OH + PT(S) => OH(S)", stick(1.00000E+00, 0, 0, motz_wise=True)) # Reaction 11 surface_reaction( "OH(S) => OH + PT(S)", [1.00000E+13, 0, 192800]) # Reaction 12 surface_reaction( "H(S) + O(S) <=> OH(S) + PT(S)", [3.70000E+21, 0, 11500]) # Reaction 13 surface_reaction( "H(S) + OH(S) <=> H2O(S) + PT(S)", [3.70000E+21, 0, 17400]) # Reaction 14 surface_reaction( "OH(S) + OH(S) <=> H2O(S) + O(S)", [3.70000E+21, 0, 48200]) # Reaction 15 surface_reaction( "CO + PT(S) => CO(S)", [1.61800E+20, 0.5, 0], order = "PT(S):2") # Reaction 16 surface_reaction( "CO(S) => CO + PT(S)", [1.00000E+13, 0, 125500]) # Reaction 17 surface_reaction( "CO2(S) => CO2 + PT(S)", [1.00000E+13, 0, 20500]) # Reaction 18 surface_reaction( "CO(S) + O(S) => CO2(S) + PT(S)", [3.70000E+21, 0, 105000]) # Reaction 19 surface_reaction( "CH4 + 2 PT(S) => CH3(S) + H(S)", [4.63340E+20, 0.5, 0], order = "PT(S):2.3") # Reaction 20 surface_reaction( "CH3(S) + PT(S) => CH2(S)s + H(S)", [3.70000E+21, 0, 20000]) # Reaction 21 surface_reaction( "CH2(S)s + PT(S) => CH(S) + H(S)", [3.70000E+21, 0, 20000]) # Reaction 22 surface_reaction( "CH(S) + PT(S) => C(S) + H(S)", [3.70000E+21, 0, 20000]) # Reaction 23 surface_reaction( "C(S) + O(S) => CO(S) + PT(S)", [3.70000E+21, 0, 62800]) # Reaction 24 surface_reaction( "CO(S) + PT(S) => C(S) + O(S)", [1.00000E+18, 0, 184000])