!---------------------------------------------------------------------! !*********************************************************************** !**** * !**** CH4-O2 SURFACE MECHANISM ON PT * !**** * !**** Version 1.2 November 1995 * !**** * !**** O. Deutschmann, IWR, Heidelberg University, Germany * !**** Contact: mail@detchem.com (O. Deutschmann) * !**** * !**** Reference: * !**** O. Deutschmann, R. Schmidt, F. Behrendt, J. Warnatz. * !**** Proc. Combust. Inst. 26 (1996) 1747-1754. * !**** www.detchem.com/mechanisms * !**** * !**** * !**** * !**** Kinetic data: * !**** k = A * T**b * exp (-Ea/RT) A b Ea * !**** (cm,mol,s) - J/mol * !**** * !**** * !**** Surface site density: 2.72E-9 mol/cm**2 * !**** * !**** * !**** SURFACE CHEMKIN format 09.02.06, tested with Vers.4.0.1 * !**** * !*********************************************************************** ! SITE/PT_SURFACE/ SDEN/2.72E-9/ _Pt_ H_Pt H2O_Pt OH_Pt CO_Pt CO2_Pt CH3_Pt CH2_Pt CH_Pt C_Pt O_Pt END THERMO ALL 300.0 1000.0 3000.0 O_Pt 92491O 1PT 1 I 300.00 3000.00 1000.00 1 0.19454180E+01 0.91761647E-03-0.11226719E-06-0.99099624E-10 0.24307699E-13 2 -0.14005187E+05-0.11531663E+02-0.94986904E+00 0.74042305E-02-0.10451424E-05 3 -0.61120420E-08 0.33787992E-11-0.13209912E+05 0.36137905E+01 4 O2(S) 92491O 2PT 1 I 300.00 3000.00 1000.00 1 0.35989249E+01 0.20437732E-02-0.23878221E-06-0.22041054E-09 0.53299430E-13 2 -0.41095444E+04-0.21604582E+02-0.20174649E+01 0.14146218E-01-0.16376665E-05 3 -0.11264421E-07 0.60101386E-11-0.25084473E+04 0.79811935E+01 4 H_Pt 92491H 1PT 1 I 300.00 3000.00 1000.00 1 0.10696996E+01 0.15432230E-02-0.15500922E-06-0.16573165E-09 0.38359347E-13 2 -0.50546128E+04-0.71555238E+01-0.13029877E+01 0.54173199E-02 0.31277972E-06 3 -0.32328533E-08 0.11362820E-11-0.42277075E+04 0.58743238E+01 4 H2(S) 92491H 2PT 1 I 300.00 3000.00 1000.00 1 0.15330955E+01 0.34586885E-02-0.32622225E-06-0.36824219E-09 0.83855205E-13 2 -0.36401533E+04-0.10822206E+02-0.21517782E+01 0.87039210E-02 0.11154106E-05 3 -0.42477102E-08 0.96133203E-12-0.22640681E+04 0.97397461E+01 4 H2O_Pt 92491O 1H 2PT 1 I 300.00 3000.00 1000.00 1 0.25803051E+01 0.49570827E-02-0.46894056E-06-0.52633137E-09 0.11998322E-12 2 -0.38302234E+05-0.17406322E+02-0.27651553E+01 0.13315115E-01 0.10127695E-05 3 -0.71820083E-08 0.22813776E-11-0.36398055E+05 0.12098145E+02 4 OH_Pt 92491O 1H 1PT 1 I 300.00 3000.00 1000.00 1 0.18249973E+01 0.32501565E-02-0.31197541E-06-0.34603206E-09 0.79171472E-13 2 -0.26685492E+05-0.12280891E+02-0.20340881E+01 0.93662683E-02 0.66275214E-06 3 -0.52074887E-08 0.17088735E-11-0.25319949E+05 0.89863186E+01 4 _Pt_ PT 1 S 300.0 3000.0 1000.0 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 CO_Pt 0C 1O 1PT 1 I 300.00 3000.00 1000.00 1 0.47083778E+01 0.96037297E-03-0.11805279E-06-0.76883826E-10 0.18232000E-13 2 -0.32311723E+05-0.16719593E+02 0.48907466E+01 0.68134235E-04 0.19768814E-06 3 0.12388669E-08-0.90339249E-12-0.32297836E+05-0.17453161E+02 4 CO2_Pt 081292C 1O 2PT 1 I 300.00 3000.00 1000.00 1 0.46900000E+00 0.62660000E-02 0.00000000E-00 0.00000000E-00 0.00000000E-00 2 -0.50458700E+05-0.45550000E+01 0.46900000E+00 0.62662000E-02 0.00000000E-00 3 0.00000000E-00 0.00000000E-00-0.50458700E+05-0.45550000E+01 4 C_Pt 0C 1PT 1 I 300.00 3000.00 1000.00 1 0.15792824E+01 0.36528701E-03-0.50657672E-07-0.34884855E-10 0.88089699E-14 2 0.99535752E+04-0.30240495E+01 0.58924019E+00 0.25012842E-02-0.34229498E-06 3 -0.18994346E-08 0.10190406E-11 0.10236923E+05 0.21937017E+01 4 CH_Pt 0C 1H 1PT 1 I 300.00 3000.00 1000.00 1 -0.48242472E-02 0.30446239E-02-0.16066099E-06-0.29041700E-09 0.57999924E-13 2 0.22595219E+05 0.56677818E+01 0.84157485E+00 0.13095380E-02 0.28464575E-06 3 0.63862904E-09-0.42766658E-12 0.22332801E+05 0.11452305E+01 4 CH2_Pt 0C 1H 2PT 1 I 300.00 3000.00 1000.00 1 0.74076122E+00 0.48032533E-02-0.32825633E-06-0.47779786E-09 0.10073452E-12 2 0.10443752E+05 0.40842086E+00-0.14876404E+00 0.51396289E-02 0.11211075E-05 3 -0.82755452E-09-0.44572345E-12 0.10878700E+05 0.57451882E+01 4 CH3_Pt 0C 1H 3PT 1 I 300.00 3000.00 1000.00 1 0.30016165E+01 0.54084505E-02-0.40538058E-06-0.53422466E-09 0.11451887E-12 2 -0.32752722E+04-0.10965984E+02 0.12919217E+01 0.72675603E-02 0.98179476E-06 3 -0.20471294E-08 0.90832717E-13-0.25745610E+04-0.11983037E+01 4 END ! !!******************************************************************************! !!********* CH4-O2 Surface Reaction on Pt **********! !!******************************************************************************! REACTIONS JOULES/MOLE H2 + 2_Pt_ => 2H_Pt 4.4579E+10 0.5 0.0 FORD/_Pt_ 1/ 2H_Pt => H2 + 2_Pt_ 3.70E+21 0.00 67400.0 COV/H_Pt 0.0 0.0 -6000.0/ H + _Pt_ => H_Pt 1.00 0.0 0.0 STICK O2 + 2_Pt_ => 2O_Pt 1.80E+21 -0.5 0.0 DUPLICATE O2 + 2_Pt_ => 2O_Pt 0.023 0.00 0.00 DUPLICATE STICK 2O_Pt => O2 + 2_Pt_ 3.70E+21 0.00 213200.0 COV/O_Pt 0.0 0.0 -60000.0/ O + _Pt_ => O_Pt 1.00 0.0 0.0 STICK H2O + _Pt_ => H2O_Pt 0.75 0.0 0.0 STICK H2O_Pt => H2O + _Pt_ 1.0E+13 0.00 40300.0 OH + _Pt_ => OH_Pt 1.00 0.0 0.0 STICK OH_Pt => OH + _Pt_ 1.0E+13 0.00 192800.0 H_Pt + O_Pt = OH_Pt + _Pt_ 3.70E+21 0.00 11500.0 H_Pt + OH_Pt = H2O_Pt + _Pt_ 3.70E+21 0.00 17400.0 OH_Pt + OH_Pt = H2O_Pt + O_Pt 3.70E+21 0.00 48200.0 CO + _Pt_ => CO_Pt 1.618E+20 0.5 0.0 FORD/_Pt_ 2/ CO_Pt => CO + _Pt_ 1.00E+13 0.00 125500.0 CO2_Pt => CO2 + _Pt_ 1.00E+13 0.00 20500.0 CO_Pt + O_Pt => CO2_Pt + _Pt_ 3.70E+21 0.00 105000.0 CH4 + 2_Pt_ => CH3_Pt + H_Pt 4.6334E+20 0.5 0.0 FORD/_Pt_ 2.3/ CH3_Pt + _Pt_ => CH2_Pt + H_Pt 3.70E+21 0.00 20000.0 CH2_Pt + _Pt_ => CH_Pt + H_Pt 3.70E+21 0.00 20000.0 CH_Pt + _Pt_ => C_Pt + H_Pt 3.70E+21 0.00 20000.0 C_Pt + O_Pt => CO_Pt + _Pt_ 3.70E+21 0.00 62800.0 CO_Pt + _Pt_ => C_Pt + O_Pt 1.00E+18 0.00 184000.0 END !!endofreactionset endofreactionset endofreactionset endofreactionset endofreacti