Hydrogenation of light hydrocarbons on palladium: theoretical study of the local surface arrangements

Quantum mechanical calculations at HF, MP2 and DFT levels were used to rationalise the surface effects of the hydrocarbon lateral interactions occurring on single planar metal surfaces or on different adjacent surfaces during the hydrogenation on palladium catalyst. The different values of electronic charge, found in the different atoms of palladium clusters, were suggested as a possible explanation of the non-homogeneous behaviour already inferred for catalyst surface sites having non-isotropic local arrangement. (C) 2001 Elsevier Science B.V. All rights reserved.