Hydrogenation of light hydrocarbons on palladium: theoretical study of thelocal surface arrangements

Quantum mechanical calculations at HF, MP2 and DFT levels were used to rati onalise the surface effects of the hydrocarbon lateral interactions occurri ng on single planar metal surfaces or on different adjacent surfaces during the hydrogenation on palladium catalyst. The different values of electroni c charge, found in the different atoms of palladium clusters, were suggeste d as a possible explanation of the non-homogeneous behaviour already inferr ed for catalyst surface sites having non-isotropic local arrangement. (C) 2 001 Elsevier Science B.V. All rights reserved.