SURFACE MECHANISM OF THE H2-O2 REACTIONS ON PALLADIUM **** *********************************************************************** **** * **** H2-O2 SURFACE MECHANISM ON Pd * **** * **** Version 1.0 Summer 1994 * **** * **** 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 format: DETCHEM * **** 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 * **** * **** The kinetic data of the backward reactions of * **** reactions in Section 2 are calculated * **** from thermodynamics (k_b = k_f /K) * **** * **** Surface site density: 1.55E-9 mol/cm**2 * **** * **** DETCHEM format * **** * *********************************************************************** **** 1. ADSORPTION / DESORPTION *********************************************************************** STICK H2 +_Pd_ +_Pd_ >H_Pd +H_Pd 0.700E-00 0.0 0.0 H_Pd +H_Pd >_Pd_ +_Pd_ +H2 4.800E+21 0.0 84.0 $H_Pd 0.0 0.0 15.0 STICK H +_Pd_ >H_Pd 1.000E-00 0.0 0.0 STICK O2 +_Pd_ +_Pd_ >O_Pd +O_Pd 0.400E-00 0.0 0.0 O_Pd +O_Pd >_Pd_ +_Pd_ +O2 7.100E+21 0.0 230.0 STICK O +_Pd_ >O_Pd 1.000E-00 0.0 0.0 STICK H2O +_Pd_ >H2O_Pd 0.750E+00 0.0 0.0 H2O_Pd >H2O +_Pd_ 1.300E+13 0.0 44.0 STICK OH +_Pd_ >OH_Pd 1.000E-00 0.0 0.0 OH_Pd >OH +_Pd_ 1.300E+13 0.0 213.0 *********************************************************************** **** 2. SURFACE REACTIONS *********************************************************************** H_Pd +O_Pd =OH_Pd +_Pd_ 6.500E+21 0.0 11.5 H_Pd +OH_Pd =H2O_Pd +_Pd_ 6.500E+21 0.0 17.4 OH_Pd +OH_Pd =H2O_Pd +O_Pd 6.500E+21 0.0 48.2 **** END ======================================================================