!MECHANISM C1+ Gas phase chemistry, P = 1 bar !*********************************************************************** !**** * !**** Reduced gas phase mechanism for Syngas production * !**** at 800 K and 1 Bar * !**** Application for speciefied problem only !!! * !**** * !**** Version 1.0 December 2003 * !**** * !**** Raul Quiceno, Jürgen Warnatz, Olaf Deutschmann * !**** IWR, Heidelberg University, Germany * !**** Contact: mail@detchem.com (O. Deutschmann) * !**** * !**** Reference: * !**** R. Quiceno, J. Perez-Ramyrez, J. Warnatz, O. Deutschmann. * !**** Appl. Catal. A: General (2006) 303 (2006) 166–176 * !**** www.detchem.com/mechanisms * !**** * !**** * !**** Kinetic data format: DETCHEM * !**** k = A * T**b * exp (-Ea/RT) A b Ea * !**** (cm,mol,s) - kJ/mol * !**** * !**** + some reactions in TROE nomenclature * !**** * !**** see manuals on www.detchem.com for details * !**** * !**** The kinetic data of the backward reactions of * !**** reactions are calculated * !**** from thermodynamics (k_b = k_f /K) * !**** * !**** * !**** CHEMKIN format * !**** * !*********************************************************************** ELEMENTS C H O PT END SPECIES C2H3O C2H4 C2H5 C2H5O2 C2H5OOH C2H6 CH2O CH2OH CH3 CH3CHO CH3CO CH3O CH3O2 CH3O2H CH3OH CH4 CHO CO CO2 DC2OOH1 H H2 H2O H2O2 HO2 O O2 OH OXIRAN END REACTIONS KJOULES/MOLE O2 + H <=> OH + O 9.756E+13 0.000 62.100 OH + H2 <=> H2O + H 1.000E+08 1.600 13.800 O2 + H +M <=> HO2 +M 2.100E+18 -0.800 0.000 H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.29000000000000004 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / HO2 + H <=> OH + OH 1.500E+14 0.000 3.800 HO2 + H <=> O2 + H2 3.000E+13 0.000 4.000 HO2 + H <=> O + H2O 3.000E+13 0.000 7.200 OH + HO2 <=> O2 + H2O 6.000E+13 0.000 0.000 HO2 + HO2 <=> O2 + H2O2 4.220E+14 0.000 50.140 HO2 + HO2 <=> O2 + H2O2 1.320E+11 0.000 -6.820 OH + OH (+M) <=> H2O2 (+M) 7.230E+19 -0.370 0.000 LOW / 5.530E+13 -0.760 0.000 / TROE / 0.5 0. 0. 0. / H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / OH + H2O2 <=> HO2 + H2O 5.400E+12 0.000 4.200 OH + CO <=> H + CO2 4.760E+07 1.230 0.290 HO2 + CO <=> OH + CO2 1.500E+14 0.000 98.700 CO + CH3O <=> CO2 + CH3 1.580E+13 0.000 49.400 CHO +M <=> H + CO +M 4.500E+14 0.000 66.000 H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / O2 + CHO <=> HO2 + CO 2.400E+12 0.000 0.000 O2 + CHO <=> OH + CO2 6.000E+11 0.000 0.000 HO2 + CHO <=> OH + H + CO2 3.000E+13 0.000 0.000 H + CH2O <=> H2 + CHO 1.270E+08 1.620 9.000 O + CH2O <=> OH + CHO 4.150E+11 0.570 11.600 OH + CH2O <=> H2O + CHO 3.400E+09 1.180 -1.870 HO2 + CH2O <=> H2O2 + CHO 3.000E+12 0.000 54.700 CH3 + CH2O <=> CHO + CH4 7.830E-08 6.100 8.200 O2 + CH2O <=> HO2 + CHO 6.000E+13 0.000 170.700 O2 + CH3 <=> OH + CH2O 3.300E+11 0.000 37.400 HO2 + CH3 <=> OH + CH3O 1.800E+13 0.000 0.000 HO2 + CH3 <=> O2 + CH4 3.600E+12 0.000 0.000 CH3 + CH3 (+M) <=> C2H6 (+M) 3.610E+19 0.000 0.000 LOW / 3.630E+35 -7.000 11.600 / TROE / 0.62 73. 1180. 0. / H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / CH3O +M <=> H + CH2O +M 5.000E+13 0.000 105.000 H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / O2 + CH3O <=> HO2 + CH2O 3.000E+10 0.000 7.300 CH3O + CH2O <=> CHO + CH3OH 1.150E+11 0.000 5.200 O2 + CH3 <=> O + CH3O 4.041E+13 0.000 122.200 O2 + CH2OH <=> HO2 + CH2O 1.570E+15 -1.000 0.000 O2 + CH2OH <=> HO2 + CH2O 7.230E+13 0.000 14.970 O2 + CH3 (+M) <=> CH3O2 (+M) 7.800E+14 1.200 0.000 LOW / 1.650E+20 -3.300 0.000 / TROE / 0.495 2325.5 10. 0. / H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / CH3O2 + CH2O <=> CHO + CH3O2H 2.000E+12 0.000 48.740 CH3O2 + CH3 <=> CH3O + CH3O 2.400E+13 0.000 0.000 HO2 + CH3O2 <=> O2 + CH3O2H 2.400E+11 0.000 -6.600 H + CH4 <=> H2 + CH3 1.047E+08 1.900 44.890 O + CH4 <=> OH + CH3 6.923E+08 1.560 35.500 OH + CH4 <=> H2O + CH3 1.000E+07 1.830 11.600 HO2 + CH4 <=> H2O2 + CH3 1.100E+13 0.000 103.100 CH4 + CH3O <=> CH3OH + CH3 4.300E+12 0.000 42.000 CH4 + CH3O2 <=> CH3O2H + CH3 1.810E+11 0.000 77.800 H + CH3OH <=> H2 + CH2OH 1.640E+07 2.000 18.890 OH + CH3OH <=> H2O + CH2OH 1.440E+06 2.000 -3.500 OH + CH3OH <=> H2O + CH3O 1.000E+13 0.000 -7.100 HO2 + CH3OH <=> H2O2 + CH2OH 9.640E+10 0.000 52.580 CH3OH + CH3 <=> CH4 + CH2OH 9.000E+12 0.000 41.100 CH3OH + CH3O <=> CH3OH + CH2OH 3.000E+11 0.000 17.000 CH3O2H <=> OH + CH3O 6.000E+14 0.000 177.100 H2O2 + CH3O2 <=> HO2 + CH3O2H 2.400E+12 0.000 41.800 CO + CH3 (+M) <=> CH3CO (+M) 5.058E+17 0.000 28.770 LOW / 3.109E+08 0.000 15.880 / TROE / 0.5 0. 0. 0. / H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / CH3O + C2H4 <=> OXIRAN + CH3 1.000E+11 0.000 60.610 OH + CH3CHO <=> H2O + CH3CO 2.300E+10 0.730 -4.600 HO2 + CH3CHO <=> H2O2 + CH3CO 3.100E+12 0.000 50.000 CH3CHO + CH3 <=> CH4 + CH3CO 2.050E-06 5.600 10.300 H + C2H4 (+M) => C2H5 (+M) 2.000E+15 1.280 5.400 LOW / 6.980E+12 0.000 3.200 / TROE / 0.76 40. 1025. 0. / H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / C2H5 (+M) => H + C2H4 (+M) 8.200E+19 0.000 166.800 LOW / 3.400E+11 0.000 139.600 / TROE / 0.75 97. 1379. 0. / H2 / 1. / H2O / 6.5 / O2 / 0.4 / / 0.35 / CO / 0.75 / CO2 / 1.5 / CH4 / 3. / H + C2H6 <=> H2 + C2H5 1.150E+09 1.900 31.100 OH + C2H6 <=> H2O + C2H5 6.200E+06 2.000 3.600 HO2 + C2H6 <=> H2O2 + C2H5 1.333E+13 0.000 85.600 CH3 + C2H6 <=> CH4 + C2H5 9.990E+12 0.000 56.540 CH3O + C2H6 <=> CH3OH + C2H5 2.409E+11 0.000 29.680 O + CH3CO <=> CO2 + CH3 4.818E+23 0.000 0.000 OXIRAN + H <=> H2 + C2H3O 8.010E+13 0.000 40.500 OXIRAN + OH <=> H2O + C2H3O 6.625E+12 0.000 12.139 OXIRAN + CH3 <=> CH4 + C2H3O 1.072E+12 0.000 49.470 OXIRAN <=> CH3CHO 6.310E+13 0.000 247.710 OXIRAN <=> CO + CH4 1.210E+13 0.000 239.460 OXIRAN <=> CHO + CH3 3.630E+13 0.000 239.460 O2 + C2H5 <=> C2H5O2 2.002E+42 -10.300 25.442 C2H5O2 => DC2OOH1 2.080E+12 0.000 138.000 DC2OOH1 => C2H5O2 8.500E+09 -0.099 69.500 DC2OOH1 <=> OXIRAN + OH 1.300E+10 0.000 65.500 HO2 + C2H5O2 <=> O2 + C2H5OOH 9.697E+10 0.000 -10.476 CH2O + C2H5O2 => CHO + C2H5OOH 1.000E+12 0.000 42.000 CHO + C2H5OOH => CH2O + C2H5O2 2.170E+06 1.010 0.688 END