The adsorption of ethylene on the (100) surfaces of platinum, palladium and nickel: a DFT study

The density functional theory and the cluster model approach have been used to study the adsorption of the ethylene molecule on the (100) surfaces of platinum, palladium and nickel. For each metal surface, two adsorption sites have been considered: the atop site (pi) and the bridge site (di-a). For each case, optimized geometries, adsorption energies and vibrational wavenumbers have been calculated. The results show that ethylene adsorbs strongly on the three metal surfaces. Upon adsorption, the degree of distortion of the ethylene molecule (relative to its gas phase geometry), as well as the binding strength to the metal surface increases in the order Pd < Ni < Pt. On the three metal surfaces the di-sigma adsorption mode is the preferred one. There is a good general agreement between the calculated results and the available experimental data. (C) 2001 Elsevier Science B.V. All rights reserved.