!---------------------------------------------------------------------! !*********************************************************************** !**** * !**** H2-O2 SURFACE MECHANISM ON Pd * !**** * !**** 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: 1.55E-9 mol/cm**2 * !**** * !**** * !**** SURFACE CHEMKIN format Februar 2006, tested with Vers.4.0.1 * !**** * !*********************************************************************** ! SITE/PD_SURFACE/ SDEN/1.55E-9/ _Pd_ H_Pd H2O_Pd OH_Pd O_Pd END THERMO ALL 300.0 1000.0 3000.0 O_Pd 92491O 1PD 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 2PD 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_Pd 92491H 1PD 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 2PD 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_Pd 92491O 1H 2PD 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_Pd 92491O 1H 1PD 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 _Pd_ PD 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 END ! !!******************************************************************************! !!********* H2-O2 Surface Reaction on Pd **********! !!******************************************************************************! REACTIONS KJOULES/MOLE H2 + 2_Pd_ => 2H_Pd 0.70 0.0 0.0 STICK 2H_Pd => H2 + 2_Pd_ 4.800E+21 0.0 84.0 COV/H_Pd 0.0 0.0 -15.0/ H + _Pd_ => H_Pd 1.00 0.0 0.0 STICK O2 + 2_Pd_ => 2O_Pd 0.400E-00 0.0 0.0 STICK 2O_Pd => O2 + 2_Pd_ 7.100E+21 0.0 230.0 O + _Pd_ => O_Pd 1.00 0.0 0.0 STICK H2O + _Pd_ => H2O_Pd 0.75 0.0 0.0 STICK H2O_Pd => H2O + _Pd_ 1.300E+13 0.0 44.0 OH + _Pd_ => OH_Pd 1.00 0.0 0.0 STICK OH_Pd => OH + _Pd_ 1.300E+13 0.0 213.0 H_Pd + O_Pd = OH_Pd + _Pd_ 3.70E+21 0.00 11.5 H_Pd + OH_Pd = H2O_Pd + _Pd_ 3.70E+21 0.00 17.4 OH_Pd + OH_Pd = H2O_Pd + O_Pd 3.70E+21 0.00 48.2 END !!endofreactionset endofreactionset endofreactionset endofreactionset endofreacti