!SURFACE MECHANISM OF THE C2H6-O2 REACTION ON PT !**** !********************************************************************* !**** * !**** C2H6 - O2 SURFACE MECHANISM ON PT * !**** * !**** D. Zerkle, Los Alamos National Laboratory, USA * !**** O. Deutschmann, M. Wolf, Heidelberg University, Germany * !**** * !**** Ref.: D.K. Zerkle, M.D. Allendorf, M. Wolf, O. Deutschmann.* !**** Understanding Homogeneous and Heterogeneous * !**** Contributions to the Platinum-Catalyzed Partial * !**** Oxidation of Ethane in a Short Contact Time Reactor. * !**** J. Catal. 196(2000) 18-39. * !**** (NOTE: Typos for A of Rxns 26,29,57,59 in Ref.) * !**** * !**** Contact: mail@detchem.com (O. Deutschmann) * !**** * !**** * !**** Kinetic data: * !**** k = A * T**b * exp (-Ea/RT) A b Ea * !**** (cm,mol,s) - J/mol * !**** * !**** STICK: A in next reaction is initial sticking coefficient * !**** * !**** $.. : additional coverage dependence of Ea (3rd column) * !**** or changed reaction order (2nd column) * !**** * !**** see manuals on www.detchem.com for details * !**** * !**** * !**** Surface site density: 2.72E-9 mol/cm**2 * !**** * !**** * !**** CHEMKIN format Februar 2006, tested with Version 4.0.1 * !**** Ref.: http://www.detchem.com * !**** * !**** * !********************************************************************* SITE/PT_SURFACE/ SDEN/2.72E-9/ _Pt_ H2O_Pt H_Pt OH_Pt CO_Pt C_Pt CH3_Pt CH2_Pt CH_Pt O_Pt CO2_Pt C2H4_Pt2 C2H3_Pt1 C2H2_Pt1 C2H4_Pt1 C2H5_Pt C2H6_Pt2/2/ C2H3_Pt2 C2H2_Pt3 C2H_Pt1 END ! THERMO ALL 300.0 1000.0 5000.0 H2 121286H 2 G 0300.00 5000.00 1000.00 1 0.02991423E+02 0.07000644E-02-0.05633828E-06-0.09231578E-10 0.15827519E-14 2 -0.08350340E+04-0.13551101E+01 0.03298124E+02 0.08249441E-02-0.08143015E-05 3 -0.09475434E-09 0.04134872E-11-0.10125209E+04-0.03294094E+02 4 H 120186H 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.02547162E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.02547162E+06-0.04601176E+01 4 CH4 121286C 1H 4 G 0300.00 5000.00 1000.00 1 0.01683478E+02 0.10237236E-01-0.03875128E-04 0.06785585E-08-0.04503423E-12 2 -0.10080787E+05 0.09623395E+02 0.07787415E+01 0.01747668E+00-0.02783409E-03 3 0.03049708E-06-0.12239307E-10-0.09825229E+05 0.13722195E+02 4 CH3 121286C 1H 3 G 0300.00 5000.00 1000.00 1 0.02844051E+02 0.06137974E-01-0.02230345E-04 0.03785161E-08-0.02452159E-12 2 0.16437809E+05 0.05452697E+02 0.02430442E+02 0.11124099E-01-0.01680220E-03 3 0.16218288E-07-0.05864952E-10 0.16423781E+05 0.06789794E+02 4 CHO HCO 121286H 1C 1O 1 G 0300.00 5000.00 1000.00 1 0.03557271E+02 0.03345572E-01-0.13350060E-05 0.02470572E-08-0.01713850E-12 2 0.03916324E+05 0.05552299E+02 0.02898329E+02 0.06199146E-01-0.09623084E-04 3 0.10898249E-07-0.04574885E-10 0.04159922E+05 0.08983614E+02 4 CH2O 121286C 1H 2O 1 G 0300.00 5000.00 1000.00 1 0.02995606E+02 0.06681321E-01-0.02628954E-04 0.04737153E-08-0.03212517E-12 2 -0.15320369E+05 0.06912572E+02 0.16527311E+01 0.12631439E-01-0.01888168E-03 3 0.02050031E-06-0.08413237E-10-0.14865404E+05 0.13784820E+02 4 CO2 121286C 1O 2 G 0300.00 5000.00 1000.00 1 0.04453623E+02 0.03140168E-01-0.12784105E-05 0.02393996E-08-0.16690333E-13 2 -0.04896696E+06-0.09553959E+01 0.02275724E+02 0.09922072E-01-0.10409113E-04 3 0.06866686E-07-0.02117280E-10-0.04837314E+06 0.10188488E+02 4 CO 121286C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.14426885E-02-0.05630827E-05 0.10185813E-09-0.06910951E-13 2 -0.14268350E+05 0.06108217E+02 0.03262451E+02 0.15119409E-02-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.14310539E+05 0.04848897E+02 4 O2 121386O 2 G 0300.00 5000.00 1000.00 1 0.03697578E+02 0.06135197E-02-0.12588420E-06 0.01775281E-09-0.11364354E-14 2 -0.12339301E+04 0.03189165E+02 0.03212936E+02 0.11274864E-02-0.05756150E-05 3 0.13138773E-08-0.08768554E-11-0.10052490E+04 0.06034737E+02 4 O 120186O 1 G 0300.00 5000.00 1000.00 1 0.02542059E+02-0.02755061E-03-0.03102803E-07 0.04551067E-10-0.04368051E-14 2 0.02923080E+06 0.04920308E+02 0.02946428E+02-0.16381665E-02 0.02421031E-04 3 -0.16028431E-08 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 OH 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 0.02387202E-07-0.08431442E-11 0.03606781E+05 0.13588605E+01 4 HO2 20387H 1O 2 G 0300.00 5000.00 1000.00 1 0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841164E-13 2 -0.15797270E+03 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3 0.02354192E-07-0.08089024E-11 0.01762273E+04 0.09222724E+02 4 H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1 0.04573167E+02 0.04336136E-01-0.14746888E-05 0.02348903E-08-0.14316536E-13 2 -0.01800696E+06 0.05011369E+01 0.03388753E+02 0.06569226E-01-0.14850125E-06 3 -0.04625805E-07 0.02471514E-10-0.01766314E+06 0.06785363E+02 4 H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1 0.02672145E+02 0.03056293E-01-0.08730260E-05 0.12009964E-09-0.06391618E-13 2 -0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590232E+02 4 C2H2 121386C 2H 2 G 0300.00 5000.00 1000.00 1 0.04436770E+02 0.05376039E-01-0.01912816E-04 0.03286379E-08-0.02156709E-12 2 0.02566766E+06-0.02800338E+02 0.02013562E+02 0.15190446E-01-0.16163189E-04 3 0.09078992E-07-0.01912746E-10 0.02612444E+06 0.08805378E+02 4 C2H3 12787C 2H 3 G 0300.00 5000.00 1000.00 1 0.05933468E+02 0.04017745E-01-0.03966739E-05-0.14412666E-09 0.02378643E-12 2 0.03185434E+06-0.08530313E+02 0.02459276E+02 0.07371476E-01 0.02109872E-04 3 -0.13216421E-08-0.11847838E-11 0.03335225E+06 0.11556202E+02 4 C2H4 121286C 2H 4 G 0300.00 5000.00 1000.00 1 0.03528418E+02 0.11485185E-01-0.04418385E-04 0.07844600E-08-0.05266848E-12 2 0.04428288E+05 0.02230389E+02-0.08614880E+01 0.02796162E+00-0.03388677E-03 3 0.02785152E-06-0.09737879E-10 0.05573046E+05 0.02421148E+03 4 C2H5 12387C 2H 5 G 0300.00 5000.00 1000.00 1 0.07190480E+02 0.06484077E-01-0.06428064E-05-0.02347879E-08 0.03880877E-12 2 0.10674549E+05-0.14780892E+02 0.02690701E+02 0.08719133E-01 0.04419838E-04 3 0.09338703E-08-0.03927773E-10 0.12870404E+05 0.12138195E+02 4 C2H6 121686C 2H 6 G 0300.00 4000.00 1000.00 1 0.04825938E+02 0.13840429E-01-0.04557258E-04 0.06724967E-08-0.03598161E-12 2 -0.12717793E+05-0.05239506E+02 0.14625388E+01 0.15494667E-01 0.05780507E-04 3 -0.12578319E-07 0.04586267E-10-0.11239176E+05 0.14432295E+02 4 CH2CO 121686C 2H 2O 1 G 0300.00 5000.00 1000.00 1 0.06038817E+02 0.05804840E-01-0.01920953E-04 0.02794484E-08-0.14588676E-13 2 -0.08583402E+05-0.07657581E+02 0.02974970E+02 0.12118712E-01-0.02345045E-04 3 -0.06466685E-07 0.03905649E-10-0.07632636E+05 0.08673553E+02 4 CH2CHO OH3C2 T04/83O 1H 3C 2 0G 300. 5000. 1000.00 R1 0.59756699E+01 0.81305914E-02-0.27436245E-05 0.40703041E-09-0.21760171E-13 2 0.49032178E+03-0.50452509E+01 0.34090624E+01 0.10738574E-01 0.18914925E-05 3 0.71585831E-08 0.28673851E-11 0.15214766E+04 0.95582905E+01 1552.7 4 CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.00 1 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 -0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 3CH2 CH2 120186C 1H 2 G 0250.00 4000.00 1000.00 1 0.03636407E+02 0.01933056E-01-0.01687016E-05-0.10098994E-09 0.01808255E-12 2 0.04534134E+06 0.02156560E+02 0.03762237E+02 0.11598191E-02 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536790E+06 0.01712577E+02 4 HCCO 32387H 1C 2O 1 G 0300.00 4000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.10411318E-09 0.01965164E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268282E-05 3 -0.14820945E-08 0.02250741E-11 0.01965891E+06 0.04818439E+01 4 N2 121286N 2 G 0300.00 5000.00 1000.00 1 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2 -0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4 _Pt_ dummy 0PT 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 H_Pt 0H 1PT 1 I 300.00 3000.00 1000.00 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 O_Pt 0O 1PT 1 I 300.00 3000.00 1000.00 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 OH_Pt 0O 1H 1PT 1 I 300.00 3000.00 1000.00 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 H2O_Pt 0O 1H 2PT 1 I 300.00 3000.00 1000.00 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 C_Pt 0C 1PT 1 I 300.00 3000.00 1000.00 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 dummy 0C 1O 1PT 1 I 300.00 3000.00 1000.00 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 CO2_Pt dummy 0C 1O 2PT 1 I 300.00 3000.00 1000.00 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 CH3_Pt 0C 1H 3PT 1 I 300.00 3000.00 1000.00 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 CH2_Pt 0C 1H 2PT 1 I 300.00 3000.00 1000.00 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 CH_Pt 0C 1H 1PT 1 I 300.00 3000.00 1000.00 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 C2H6_Pt2 0C 2H 6PT 2 I 300.0 3000.0 1000.00 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 C2H5_Pt 0C 2H 5PT 1 I 300.00 3000.00 1000.00 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 C2H4_Pt2 0C 2H 4PT 1 I 300.00 3000.00 1000.00 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 C2H4_Pt1 0C 2H 4PT 1 I 300.00 3000.00 1000.00 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 C2H3_Pt2 0C 2H 3PT 1 I 300.00 3000.00 1000.00 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 C2H3_Pt1 0C 2H 3PT 1 I 300.00 3000.00 1000.00 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 C2H2_Pt3 0C 2H 2PT 1 I 300.0 3000.0 1000.00 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 C2H2_Pt1 0C 2H 2PT 1 I 300.0 3000.0 1000.00 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 C2H_Pt1 0C 2H 1PT 1 I 300.0 3000.0 1000.00 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 END ! REACTIONS JOULES/MOLE !*********************************************************************** !**** 1. ADSORPTION !*********************************************************************** H +_Pt_ =>H_Pt 1.000E-00 0.0 0.0 STICK H2 +_Pt_ +_Pt_ =>H_Pt +H_Pt 4.350E+10 0.5 0.0 FORD/_Pt_ 1/ H2 +C_Pt =>CH2_Pt 4.000E-02 0.0 29700 COV/C_Pt 0.0 0.0 4600.0/ STICK O +_Pt_ =>O_Pt 1.000E-00 0.0 0.0 STICK O2 +_Pt_ +_Pt_ =>O_Pt +O_Pt 1.800E+21 -0.5 0.0 !**** corresponds to sticking coeff. of 0.07*(300/Temp.) OH +_Pt_ =>OH_Pt 1.000E-00 0.0 0.0 STICK H2O +_Pt_ =>H2O_Pt 7.500E-01 0.0 0.0 STICK !********************************************************************* CO +_Pt_ =>CO_Pt 8.400E-01 0.0 0.0 STICK CO2 +_Pt_ =>CO2_Pt 5.000E-03 0.0 0.0 STICK !********************************************************************* CH3 +_Pt_ =>CH3_Pt 1.000E-00 0.0 0.0 STICK CH4 +C_Pt =>C2H4_Pt2 7.000E-09 0.0 23000 COV/C_Pt 0.0 0.0 47500.0/ STICK CH4 +_Pt_ +_Pt_ =>CH3_Pt +H_Pt 9.000E-04 0.0 72200 STICK CH4 +O_Pt +_Pt_ =>CH3_Pt +OH_Pt 5.000E+18 0.7 42000 COV/O_Pt 0.0 0.0 8000.0/ CH4 +OH_Pt +_Pt_ =>CH3_Pt +H2O_Pt 1.000E-00 0.0 10000 STICK !********************************************************************* C2H2 +_Pt_ =>C2H2_Pt1 5.000E-02 0.0 0.0 STICK C2H4 +_Pt_ =>C2H4_Pt1 1.500E-02 0.0 0.0 STICK C2H5 +_Pt_ =>C2H5_Pt 1.000E-00 0.0 0.0 STICK C2H6 +_Pt_ +_Pt_ =>C2H6_Pt2 1.500E-02 0.0 0.0 STICK !********************************************************************* !**** 2. DESORPTION !********************************************************************* H_Pt =>H +_Pt_ 6.000E+13 0.0 254400 COV/H_Pt 0.0 0.0 -5000.0/ H_Pt +H_Pt =>_Pt_ +_Pt_ +H2 3.700E+21 0.0 67400 COV/H_Pt 0.0 0.0 -10000.0/ CH2_Pt =>C_Pt +H2 7.690E+13 0.0 25100 COV/C_Pt 0.0 0.0 50000.0/ O_Pt =>O +_Pt_ 1.000E+13 0.0 358800 COV/O_Pt 0.0 0.0 -94140.0/ O_Pt +O_Pt =>_Pt_ +_Pt_ +O2 3.700E+21 0.0 227400 COV/O_Pt 0.0 0.0 -188280.0/ OH_Pt =>OH +_Pt_ 5.000E+13 0.0 251100 COV/O_Pt 0.0 0.0 -167360.0/ H2O_Pt =>H2O +_Pt_ 4.500E+12 0.0 41800 !********************************************************************* CO_Pt =>CO +_Pt_ 2.500E+16 0.0 146.0 COV/CO_Pt 0.0 0.0 -33000.0/ CO2_Pt =>CO2 +_Pt_ 1.000E+13 0.0 27070 !********************************************************************* CH3_Pt =>_Pt_ +CH3 1.000E+13 0.0 163000 CH3_Pt +H_Pt =>CH4 +_Pt_ +_Pt_ 1.500E+20 0.0 50000 COV/H_Pt 0.0 0.0 -2800.0/ CH3_Pt +H2O_Pt =>CH4 +OH_Pt +_Pt_ 2.500E+20 0.0 23000 CH3_Pt +OH_Pt =>CH4 +O_Pt +_Pt_ 3.700E+21 0.0 85900 !********************************************************************* C2H2_Pt1 =>_Pt_ +C2H2 1.000E+12 0.0 58600 C2H4_Pt1 =>_Pt_ +C2H4 1.000E+13 0.0 50200 C2H4_Pt2 =>C_Pt +CH4 1.000E+10 0.0 25500 COV/C_Pt 0.0 0.0 47500.0/ C2H5_Pt =>_Pt_ +C2H5 1.000E+13 0.0 172970 C2H6_Pt2 =>_Pt_ +_Pt_ +C2H6 1.000E+13 0.0 20900 !********************************************************************* !**** 3. SURFACE REACTIONS !********************************************************************* H_Pt +O_Pt =>OH_Pt +_Pt_ 1.280E+21 0.0 11200 OH_Pt +_Pt_ =>H_Pt +O_Pt 7.390E+19 0.0 77300 COV/O_Pt 0.0 0.0 -73220.0/ H_Pt +OH_Pt =>H2O_Pt +_Pt_ 2.040E+21 0.0 66220 H2O_Pt +_Pt_ =>H_Pt +OH_Pt 1.150E+19 0.0 101400 COV/O_Pt 0.0 0.0 167360.0/ OH_Pt +OH_Pt =>H2O_Pt +O_Pt 7.400E+20 0.0 74000 H2O_Pt +O_Pt =>OH_Pt +OH_Pt 1.000E+20 0.0 43100 COV/O_Pt 0.0 0.0 240580.0/ !********************************************************************* C_Pt +O_Pt =>CO_Pt +_Pt_ 3.700E+19 0.0 0.0 CO_Pt +_Pt_ =>C_Pt +O_Pt 3.700E+19 0.0 236500 COV/CO_Pt 0.0 0.0 -33000.0/ CO_Pt +O_Pt =>CO2_Pt +_Pt_ 3.700E+19 0.0 117600 COV/CO_Pt 0.0 0.0 -33000.0/ CO2_Pt +_Pt_ =>CO_Pt +O_Pt 3.700E+19 0.0 173300 COV/O_Pt 0.0 0.0 94140.0/ CO_Pt +OH_Pt =>CO2_Pt +H_Pt 2.000E+19 0.0 38700 COV/CO_Pt 0.0 0.0 -30000.0/ CO2_Pt +H_Pt =>CO_Pt +OH_Pt 2.000E+19 0.0 28300 !********************************************************************* CH3_Pt +_Pt_ =>CH2_Pt +H_Pt 1.262E+22 0.0 70300 CH2_Pt +H_Pt =>CH3_Pt +_Pt_ 3.090E+22 0.0 0.0 COV/H_Pt 0.0 0.0 -2800.0/ CH2_Pt +_Pt_ =>CH_Pt +H_Pt 7.314E+22 0.0 58900 COV/C_Pt 0.0 0.0 50000.0/ CH_Pt +H_Pt =>CH2_Pt +_Pt_ 3.090E+22 0.0 0.0 COV/H_Pt 0.0 0.0 -2800.0/ CH_Pt +_Pt_ =>C_Pt +H_Pt 3.090E+22 0.0 0.0 COV/H_Pt 0.0 0.0 -2800.0/ C_Pt +H_Pt =>CH_Pt +_Pt_ 1.248E+22 0.0 138000 !********************************************************************* C2H6_Pt2+O_Pt =>C2H5_Pt +OH_Pt +_Pt_ 3.700E+21 0.0 25100 C2H5_Pt +OH_Pt +_Pt_ =>C2H6_Pt2+O_Pt 1.350E+30 0.0 77400 !********************************************************************* C2H4_Pt1 =>C2H4_Pt2 1.000E+13 0.0 83300 C2H4_Pt2 =>C2H4_Pt1 1.000E+13 0.0 75300 C2H5_Pt +H_Pt =>C2H6_Pt2 3.700E+21 0.0 41800 C2H6_Pt2 =>C2H5_Pt +H_Pt 7.000E+12 0.0 57700 CH3_Pt +CH3_Pt =>C2H6_Pt2 1.000E+21 0.0 14500 C2H6_Pt2 =>CH3_Pt +CH3_Pt 1.000E+13 0.0 89000 C2H5_Pt +_Pt_ =>C2H4_Pt2+H_Pt 1.000E+22 0.0 54400 C2H4_Pt2+H_Pt =>C2H5_Pt +_Pt_ 1.000E+21 0.0 29300 C2H4_Pt2+_Pt_ =>C2H3_Pt1+H_Pt 2.000E+22 0.0 99100 C2H3_Pt1+H_Pt =>C2H4_Pt2+_Pt_ 3.700E+21 0.0 75300 C2H4_Pt2+_Pt_ =>C2H3_Pt2+H_Pt 3.700E+21 0.0 128500 C2H3_Pt2+H_Pt =>C2H4_Pt2+_Pt_ 3.700E+21 0.0 57300 C2H4_Pt1+_Pt_ =>C2H3_Pt2+H_Pt 3.700E+21 0.0 112700 C2H3_Pt2+H_Pt =>C2H4_Pt1+_Pt_ 3.700E+21 0.0 33500 C2H3_Pt2+_Pt_ =>C2H2_Pt3+H_Pt 3.700E+21 0.0 121300 C2H2_Pt3+H_Pt =>C2H3_Pt2+_Pt_ 3.700E+21 0.0 51700 C2H3_Pt1+_Pt_ =>CH3_Pt +C_Pt 3.700E+21 0.0 46900 COV/C_Pt 0.0 0.0 50000.0/ CH3_Pt +C_Pt =>C2H3_Pt1+_Pt_ 3.700E+21 0.0 46000 C2H2_Pt1 =>C2H2_Pt3 1.000E+13 0.0 61500 C2H2_Pt3 =>C2H2_Pt1 1.000E+13 0.0 4200 C2H3_Pt1 =>C2H3_Pt2 1.000E+13 0.0 176000 C2H3_Pt2 =>C2H3_Pt1 1.000E+13 0.0 128600 C2H2_Pt1+_Pt_ =>C2H_Pt1 +H_Pt 3.700E+21 0.0 133500 C2H_Pt1 +H_Pt =>C2H2_Pt1+_Pt_ 3.700E+21 0.0 66900 C2H_Pt1 +_Pt_ =>CH_Pt +C_Pt 3.700E+21 0.0 125100 CH_Pt +C_Pt =>C2H_Pt1 +_Pt_ 3.700E+21 0.0 121300 !********************************************************************* END