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) * **** * **** * **** DETCHEM format * **** * *********************************************************************** ********************************************************************* **** PART ONE: MECHANISM HIGT TEMPERATURE ****************************************** **** 01. H2-O2 React. (no HO2, H2O2) ****************************************** O2 +H =OH +O 9.756E+13 0.0 62.100 H2 +OH =H2O +H 1.000E+08 1.600 13.800 H +O2 +M(3) =HO2 +M(3) 2.100E+18 -0.800 0.0 HO2 +H =OH +OH 1.500E+14 0.0 3.800 HO2 +H =H2 +O2 3.000E+13 0.0 4.000 HO2 +H =H2O +O 3.000E+13 0.0 7.200 HO2 +OH =H2O +O2 6.000E+13 0.0 0.0 HO2 +HO2 =H2O2 +O2 4.220E+14 0.0 50.140 **** BEGIN DUPLICATE REACTION HO2 +HO2 =H2O2 +O2 1.320E+11 0.0 -6.820 **** END DUPLICATE REACTION OH +OH +M(1) =H2O2 +M(1) 7.230E+13 -0.370 0.0 LOW 5.530E+19 -0.760 0.0 TROE 0.500 0.0 0.0 0.0 H2O2 +OH =H2O +HO2 5.400E+12 0.0 4.200 CO +OH =CO2 +H 4.760E+07 1.230 0.290 CO +HO2 =CO2 +OH 1.500E+14 0.0 98.700 CO +CH3O =CO2 +CH3 1.580E+13 0.0 49.400 CHO +M(1) =CO +H +M(1) 4.500E+14 0.0 66.000 CHO +O2 =CO +HO2 2.400E+12 0.0 0.0 CHO +O2 =CO2 +OH 0.600E+12 0.0 0.0 CHO +HO2 =OH +CO2 +H 3.000E+13 0.0 0.0 CH2O +H =CHO +H2 1.270E+08 1.62 9.000 CH2O +O =CHO +OH 4.150E+11 0.57 11.600 CH2O +OH =CHO +H2O 3.400E+09 1.18 -1.870 CH2O +HO2 =CHO +H2O2 3.000E+12 0.0 54.7 CH2O +CH3 =CHO +CH4 7.830E-08 6.1 8.200 CH2O +O2 =CHO +HO2 6.000E+13 0.0 170.700 CH3 +O2 =CH2O +OH 3.300E+11 0.0 37.400 CH3 +HO2 =CH3O +OH 1.800E+13 0.0 0.0 CH3 +HO2 =CH4 +O2 3.600E+12 0.0 0.0 CH3 +CH3 +M(1) =C2H6 +M(1) 3.610E+13 0.000 0.00 LOW 3.630E+41 -7.000 11.60 TROE 0.620 73.0 1180.0 0.0 CH3O +M(1) =CH2O +H +M(1) 5.000E+13 0.0 105.0 CH3O +O2 =CH2O +HO2 3.000E+10 0.0 7.3 CH2O +CH3O =CH3OH +CHO 1.150E+11 0.0 5.2 CH3 +O2 =O +CH3O 4.041E+13 0.0 122.2 CH2OH +O2 =CH2O +HO2 1.570E+15 -1.0 0.0 **** BEGIN DUPLICATE REACTION CH2OH +O2 =CH2O +HO2 7.230E+13 0.0 14.97 **** END DUPLICATE REACTION CH3 +O2 +M(1) =CH3O2 +M(1) 7.800E+08 1.2 0.0 LOW 1.650E+26 -3.300 0.0 TROE 0.495 2325.5 10.0 0.0 CH3O2 +CH2O =CH3O2H +CHO 2.000E+12 0.0 48.74 CH3O2 +CH3 =CH3O +CH3O 2.400E+13 0.0 0.0 CH3O2 +HO2 =CH3O2H +O2 2.400E+11 0.0 -6.6 CH4 +H =H2 +CH3 1.047E+08 1.900 44.890 CH4 +O =OH +CH3 6.923E+08 1.560 35.500 CH4 +OH =H2O +CH3 1.000E+07 1.830 11.600 CH4 +HO2 =H2O2 +CH3 1.100E+13 0.0 103.100 CH4 +CH3O =CH3OH +CH3 4.300E+12 0.0 42.000 CH4 +CH3O2 =CH3O2H +CH3 1.810E+11 0.0 77.80 CH3OH +H =CH2OH +H2 1.640E+07 2.0 18.89 CH3OH +OH =CH2OH +H2O 1.440E+06 2.00 -3.5 CH3OH +OH =CH3O +H2O 1.000E+13 0.00 -7.1 CH3OH +HO2 =CH2OH +H2O2 9.640E+10 0.0 52.58 CH3OH +CH3 =CH4 +CH2OH 9.000E+12 0.0 41.1 CH3O +CH3OH =CH2OH +CH3OH 3.000E+11 0.0 17.0 CH3O2H =CH3O +OH 6.000E+14 0.0 177.1 CH3O2 +H2O2 =CH3O2H +HO2 2.400E+12 0.0 41.80 CH3 +CO +M(1) =CH3CO +M(1) 5.058E+11 0.000 28.77 LOW 3.109E+14 0.000 15.88 TROE 0.500 0.0 0.0 0.0 C2H4 +CH3O =OXIRAN +CH3 1.000E+11 0.0 60.61 CH3CHO +OH =CH3CO +H2O 2.300E+10 0.73 -4.6 CH3CHO +HO2 =CH3CO +H2O2 3.100E+12 0.0 50.0 CH3CHO +CH3 =CH3CO +CH4 2.050E-06 5.60 10.3 C2H4 +H +M(1) >C2H5 +M(1) 2.000E+09 1.280 5.40 LOW 6.980E+18 0.000 3.20 TROE 0.760 40.0 1025.0 0.0 C2H5 +M(1) >C2H4 +H +M(1) 8.200E+13 0.000 166.80 LOW 3.400E+17 0.000 139.60 TROE 0.750 97.0 1379.0 0.0 C2H6 +H =C2H5 +H2 1.150E+09 1.9 31.1 C2H6 +OH =C2H5 +H2O 6.200E+06 2.0 3.6 C2H6 +HO2 =C2H5 +H2O2 1.333E+13 0.0 85.6 C2H6 +CH3 =C2H5 +CH4 0.999E+13 0.0 56.54 C2H6 +CH3O =CH3OH +C2H5 2.409E+11 0.0 29.68 ---- ************************************************************************ CH3CO +O =CO2 +CH3 4.818E+23 0.0 0.0 OXIRAN +H =C2H3O +H2 8.010E+13 0.0 40.5 OXIRAN +OH =H2O +C2H3O 6.625E+12 0.0 12.139 OXIRAN +CH3 =CH4 +C2H3O 1.072E+12 0.0 49.47 OXIRAN =CH3CHO 6.310E+13 0.0 247.71 OXIRAN =CH4 +CO 1.210E+13 0.0 239.46 OXIRAN =CH3 +CHO 3.630E+13 0.0 239.46 C2H5 +O2 =C2H5O2 2.002E+42-10.3 25.442 C2H5O2 >DC2OOH1 2.080E+12 0.0 138.0 DC2OOH1 >C2H5O2 8.500E+09-0.0988 69.5 DC2OOH1 =OXIRAN +OH 1.300E+10 0.0 65.5 C2H5O2 +HO2 =C2H5OOH +O2 9.697E+10 0.0 -10.476 C2H5O2 +CH2O >C2H5OOH +CHO 1.000E+12 0.0 42.0 C2H5OOH +CHO >C2H5O2 +CH2O 2.170E+06 1.01 0.688 ---- END 000 COMPLEX REACTIONS END COLLISION EFFICIENCIES: M(1) =H2 +H2O +O2 +HE +CO +CO2 +CH4 1.0 6.5 0.4 0.35 0.75 1.5 3.0 M(3) =H2 +H2O +O2 +HE +CO +CO2 +CH4 1.0 6.5 0.4 0.29 0.75 1.5 3.0 END