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) - kJ/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 * **** * **** * **** DETCHEM format * **** Ref.: http://www.detchem.com * **** * **** * ********************************************************************* **** 1. ADSORPTION ********************************************************************* STICK H +_Pt_ >H_Pt 1.000E-00 0.0 0.0 STICK H2 +_Pt_ +_Pt_ >H_Pt +H_Pt 0.046E-00 0.0 0.0 $_Pt_ 0.0 -1.0 0.0 STICK H2 +C_Pt >CH2_Pt 4.000E-02 0.0 29.7 $C_Pt 0.0 0.0 -4.6 STICK O +_Pt_ >O_Pt 1.000E-00 0.0 0.0 O2 +_Pt_ +_Pt_ >O_Pt +O_Pt 1.800E+21 -0.5 0.0 **** corresponds to sticking coeff. of 0.07*(300/Temp.) STICK 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 23.0 $C_Pt 0.0 0.0 -47.5 STICK CH4 +_Pt_ +_Pt_ >CH3_Pt +H_Pt 9.000E-04 0.0 72.2 CH4 +O_Pt +_Pt_ >CH3_Pt +OH_Pt 5.000E+18 0.7 42.0 $O_Pt 0.0 0.0 -8.0 STICK CH4 +OH_Pt +_Pt_ >CH3_Pt +H2O_Pt 1.000E-00 0.0 10.0 ********************************************************************* 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 ********************************************************************* **** 2. DESORPTION ********************************************************************* H_Pt >H +_Pt_ 6.000E+13 0.0 254.4 $H_Pt 0.0 0.0 5.0 H_Pt +H_Pt >_Pt_ +_Pt_ +H2 3.700E+21 0.0 67.4 $H_Pt 0.0 0.0 10.0 CH2_Pt >C_Pt +H2 7.690E+13 0.0 25.1 $C_Pt 0.0 0.0 -50.0 O_Pt >O +_Pt_ 1.000E+13 0.0 358.8 $O_Pt 0.0 0.0 94.14 O_Pt +O_Pt >_Pt_ +_Pt_ +O2 3.700E+21 0.0 227.4 $O_Pt 0.0 0.0 188.28 OH_Pt >OH +_Pt_ 5.000E+13 0.0 251.1 $O_Pt 0.0 0.0 167.36 H2O_Pt >H2O +_Pt_ 4.500E+12 0.0 41.8 ********************************************************************* CO_Pt >CO +_Pt_ 2.500E+16 0.0 146.0 $CO_Pt 0.0 0.0 33.0 CO2_Pt >CO2 +_Pt_ 1.000E+13 0.0 27.07 ********************************************************************* CH3_Pt >_Pt_ +CH3 1.000E+13 0.0 163.00 CH3_Pt +H_Pt >CH4 +_Pt_ +_Pt_ 1.500E+20 0.0 50.0 $H_Pt 0.0 0.0 2.8 CH3_Pt +H2O_Pt >CH4 +OH_Pt +_Pt_ 2.500E+20 0.0 23.0 CH3_Pt +OH_Pt >CH4 +O_Pt +_Pt_ 3.700E+21 0.0 85.9 ********************************************************************* C2H2_Pt1 >_Pt_ +C2H2 1.000E+12 0.0 58.6 C2H4_Pt1 >_Pt_ +C2H4 1.000E+13 0.0 50.2 C2H4_Pt2 >C_Pt +CH4 1.000E+10 0.0 25.5 $C_Pt 0.0 0.0 -47.5 C2H5_Pt >_Pt_ +C2H5 1.000E+13 0.0 172.97 C2H6_Pt2 >_Pt_ +_Pt_ +C2H6 1.000E+13 0.0 20.9 ********************************************************************* **** 3. SURFACE REACTIONS ********************************************************************* H_Pt +O_Pt >OH_Pt +_Pt_ 1.280E+21 0.0 11.2 OH_Pt +_Pt_ >H_Pt +O_Pt 7.390E+19 0.0 77.30 $O_Pt 0.0 0.0 73.22 H_Pt +OH_Pt >H2O_Pt +_Pt_ 2.040E+21 0.0 66.22 H2O_Pt +_Pt_ >H_Pt +OH_Pt 1.150E+19 0.0 101.4 $O_Pt 0.0 0.0 -167.36 OH_Pt +OH_Pt >H2O_Pt +O_Pt 7.400E+20 0.0 74.0 H2O_Pt +O_Pt >OH_Pt +OH_Pt 1.000E+20 0.0 43.1 $O_Pt 0.0 0.0 -240.58 ********************************************************************* C_Pt +O_Pt >CO_Pt +_Pt_ 3.700E+19 0.0 0.0 CO_Pt +_Pt_ >C_Pt +O_Pt 3.700E+19 0.0 236.5 $CO_Pt 0.0 0.0 33.0 CO_Pt +O_Pt >CO2_Pt +_Pt_ 3.700E+19 0.0 117.6 $CO_Pt 0.0 0.0 33.0 CO2_Pt +_Pt_ >CO_Pt +O_Pt 3.700E+19 0.0 173.3 $O_Pt 0.0 0.0 -94.14 CO_Pt +OH_Pt >CO2_Pt +H_Pt 2.000E+19 0.0 38.7 $CO_Pt 0.0 0.0 30.0 CO2_Pt +H_Pt >CO_Pt +OH_Pt 2.000E+19 0.0 28.3 ********************************************************************* CH3_Pt +_Pt_ >CH2_Pt +H_Pt 1.262E+22 0.0 70.3 CH2_Pt +H_Pt >CH3_Pt +_Pt_ 3.090E+22 0.0 0.0 $H_Pt 0.0 0.0 2.8 CH2_Pt +_Pt_ >CH_Pt +H_Pt 7.314E+22 0.0 58.9 $C_Pt 0.0 0.0 -50.0 CH_Pt +H_Pt >CH2_Pt +_Pt_ 3.090E+22 0.0 0.0 $H_Pt 0.0 0.0 2.8 CH_Pt +_Pt_ >C_Pt +H_Pt 3.090E+22 0.0 0.0 $H_Pt 0.0 0.0 2.8 C_Pt +H_Pt >CH_Pt +_Pt_ 1.248E+22 0.0 138.0 ********************************************************************* C2H6_Pt2+O_Pt >C2H5_Pt +OH_Pt +_Pt_ 3.700E+21 0.0 25.1 C2H5_Pt +OH_Pt +_Pt_ >C2H6_Pt2+O_Pt 1.350E+30 0.0 77.4 ********************************************************************* C2H4_Pt1 >C2H4_Pt2 1.000E+13 0.0 83.3 C2H4_Pt2 >C2H4_Pt1 1.000E+13 0.0 75.3 C2H5_Pt +H_Pt >C2H6_Pt2 3.700E+21 0.0 41.8 C2H6_Pt2 >C2H5_Pt +H_Pt 7.000E+12 0.0 57.7 CH3_Pt +CH3_Pt >C2H6_Pt2 1.000E+21 0.0 14.5 C2H6_Pt2 >CH3_Pt +CH3_Pt 1.000E+13 0.0 89.0 C2H5_Pt +_Pt_ >C2H4_Pt2+H_Pt 1.000E+22 0.0 54.4 C2H4_Pt2+H_Pt >C2H5_Pt +_Pt_ 1.000E+21 0.0 29.3 C2H4_Pt2+_Pt_ >C2H3_Pt1+H_Pt 2.000E+22 0.0 99.1 C2H3_Pt1+H_Pt >C2H4_Pt2+_Pt_ 3.700E+21 0.0 75.3 C2H4_Pt2+_Pt_ >C2H3_Pt2+H_Pt 3.700E+21 0.0 128.5 C2H3_Pt2+H_Pt >C2H4_Pt2+_Pt_ 3.700E+21 0.0 57.3 C2H4_Pt1+_Pt_ >C2H3_Pt2+H_Pt 3.700E+21 0.0 112.7 C2H3_Pt2+H_Pt >C2H4_Pt1+_Pt_ 3.700E+21 0.0 33.5 C2H3_Pt2+_Pt_ >C2H2_Pt3+H_Pt 3.700E+21 0.0 121.3 C2H2_Pt3+H_Pt >C2H3_Pt2+_Pt_ 3.700E+21 0.0 51.7 C2H3_Pt1+_Pt_ >CH3_Pt +C_Pt 3.700E+21 0.0 46.9 $C_Pt 0.0 0.0 -50.0 CH3_Pt +C_Pt >C2H3_Pt1+_Pt_ 3.700E+21 0.0 46.0 C2H2_Pt1 >C2H2_Pt3 1.000E+13 0.0 61.5 C2H2_Pt3 >C2H2_Pt1 1.000E+13 0.0 4.2 C2H3_Pt1 >C2H3_Pt2 1.000E+13 0.0 176.0 C2H3_Pt2 >C2H3_Pt1 1.000E+13 0.0 128.6 C2H2_Pt1+_Pt_ >C2H_Pt1 +H_Pt 3.700E+21 0.0 133.5 C2H_Pt1 +H_Pt >C2H2_Pt1+_Pt_ 3.700E+21 0.0 66.9 C2H_Pt1 +_Pt_ >CH_Pt +C_Pt 3.700E+21 0.0 125.1 CH_Pt +C_Pt >C2H_Pt1 +_Pt_ 3.700E+21 0.0 121.3 ********************************************************************* END