C-C bond scission in ethane hydrogenolysis

C-C bond scission steps are often considered rate-determining in ethane hyd rogenolysis. This paper is devoted to the calculations of the activation en ergies of these steps using the unity bond index-quadratic exponential pote ntial method, formerly known as the bond-order conservation-Morse potential method. Binding energies of atomic carbon with groups VIII and IB metals N i(lll), Pd(lll), Pt(lll), Rh(lll), Ru(0001), Ir(111), Fe(110), Cu(111), and Au(lll) are estimated from experimental data on the chemisorption of vario us species on these surfaces. The resulting estimates an corrected taking i nto account DFT data on CH, binding energies. The strengths of carbon bindi ng to the surfaces allow arranging the metals into the following series: Cu (111) < Au(111) < Pd(111) < Ru(0001) < Pt(111) approximate to Ni(111) < Rh( 111) < Ir(111) < Fe(110). The values of carbon binding energies range from 122.9 kcal/mol for Cu(ll I) to 192.5 kcal/mol for Fe(110). The activities o f these surfaces toward C-C bond scission increase in the same series.