# # see http://reaflow.iwr.uni-heidelberg.de/~Olaf.Deutschmann/ for # more about this mechanism # #---------------------------------------------------------------------! #*********************************************************************** #**** * #**** 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 # #---------------------------------------------------------------------- units(length = "cm", time = "s", quantity = "mol", act_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. # 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 = """ 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') ) #----------------------------------------------------------------------------- # Species data # # Note that reactions 12-14 are reversible, and therefore require thermo # data #----------------------------------------------------------------------------- species(name = "PT(S)", atoms = " Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00] ), NASA( [ 1000.00, 3000.00], [ 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00] ) ) ) species(name = "H(S)", atoms = " H:1 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ -1.302987700E+00, 5.417319900E-03, 3.127797200E-07, -3.232853300E-09, 1.136282000E-12, -4.227707500E+03, 5.874323800E+00] ), NASA( [ 1000.00, 3000.00], [ 1.069699600E+00, 1.543223000E-03, -1.550092200E-07, -1.657316500E-10, 3.835934700E-14, -5.054612800E+03, -7.155523800E+00] ) ) ) species(name = "H2O(S)", atoms = " O:1 H:2 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ -2.765155300E+00, 1.331511500E-02, 1.012769500E-06, -7.182008300E-09, 2.281377600E-12, -3.639805500E+04, 1.209814500E+01] ), NASA( [ 1000.00, 3000.00], [ 2.580305100E+00, 4.957082700E-03, -4.689405600E-07, -5.263313700E-10, 1.199832200E-13, -3.830223400E+04, -1.740632200E+01] ) ) ) species(name = "OH(S)", atoms = " O:1 H:1 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ -2.034088100E+00, 9.366268300E-03, 6.627521400E-07, -5.207488700E-09, 1.708873500E-12, -2.531994900E+04, 8.986318600E+00] ), NASA( [ 1000.00, 3000.00], [ 1.824997300E+00, 3.250156500E-03, -3.119754100E-07, -3.460320600E-10, 7.917147200E-14, -2.668549200E+04, -1.228089100E+01] ) ) ) species(name = "CO(S)", atoms = " C:1 O:1 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.890746600E+00, 6.813423500E-05, 1.976881400E-07, 1.238866900E-09, -9.033924900E-13, -3.229783600E+04, -1.745316100E+01] ), NASA( [ 1000.00, 3000.00], [ 4.708377800E+00, 9.603729700E-04, -1.180527900E-07, -7.688382600E-11, 1.823200000E-14, -3.231172300E+04, -1.671959300E+01] ) ) ) species(name = "CO2(S)", atoms = " C:1 O:2 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 4.690000000E-01, 6.266200000E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.045870000E+04, -4.555000000E+00] ), NASA( [ 1000.00, 3000.00], [ 4.690000000E-01, 6.266000000E-03, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, -5.045870000E+04, -4.555000000E+00] ) ) ) species(name = "CH3(S)", atoms = " C:1 H:3 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 1.291921700E+00, 7.267560300E-03, 9.817947600E-07, -2.047129400E-09, 9.083271700E-14, -2.574561000E+03, -1.198303700E+00] ), NASA( [ 1000.00, 3000.00], [ 3.001616500E+00, 5.408450500E-03, -4.053805800E-07, -5.342246600E-10, 1.145188700E-13, -3.275272200E+03, -1.096598400E+01] ) ) ) species(name = "CH2(S)s", atoms = " C:1 H:2 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ -1.487640400E-01, 5.139628900E-03, 1.121107500E-06, -8.275545200E-10, -4.457234500E-13, 1.087870000E+04, 5.745188200E+00] ), NASA( [ 1000.00, 3000.00], [ 7.407612200E-01, 4.803253300E-03, -3.282563300E-07, -4.777978600E-10, 1.007345200E-13, 1.044375200E+04, 4.084208600E-01] ) ) ) species(name = "CH(S)", atoms = " C:1 H:1 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 8.415748500E-01, 1.309538000E-03, 2.846457500E-07, 6.386290400E-10, -4.276665800E-13, 2.233280100E+04, 1.145230500E+00] ), NASA( [ 1000.00, 3000.00], [ -4.824247200E-03, 3.044623900E-03, -1.606609900E-07, -2.904170000E-10, 5.799992400E-14, 2.259521900E+04, 5.667781800E+00] ) ) ) species(name = "C(S)", atoms = " C:1 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ 5.892401900E-01, 2.501284200E-03, -3.422949800E-07, -1.899434600E-09, 1.019040600E-12, 1.023692300E+04, 2.193701700E+00] ), NASA( [ 1000.00, 3000.00], [ 1.579282400E+00, 3.652870100E-04, -5.065767200E-08, -3.488485500E-11, 8.808969900E-15, 9.953575200E+03, -3.024049500E+00] ) ) ) species(name = "O(S)", atoms = " O:1 Pt:1 ", thermo = ( NASA( [ 300.00, 1000.00], [ -9.498690400E-01, 7.404230500E-03, -1.045142400E-06, -6.112042000E-09, 3.378799200E-12, -1.320991200E+04, 3.613790500E+00] ), NASA( [ 1000.00, 3000.00], [ 1.945418000E+00, 9.176164700E-04, -1.122671900E-07, -9.909962400E-11, 2.430769900E-14, -1.400518700E+04, -1.153166300E+01] ) ) ) #------------------------------------------------------------------------------- # Reaction data #------------------------------------------------------------------------------- # 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), 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)) # 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])