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Journal of Chemical Physics 107 (1997) pp.8103-8109

Ab-initio diffusional potential energy surface for CO chemisorption on Pd{100} at high coverage: Coupled translation and rotation

P. Hu

University of Cambridge, Department of Chemistry, Cambridge CB2 1EW, UK
and
School of Chemistry, The Queen's University of Belfast, Belfast BT9 5AG, UK

D. A. King

University of Cambridge, Department of Chemistry, Cambridge CB2 1EW, UK

S. Crampin, M. H. Lee, M. C. Payne

University of Cambridge, Cavendish Laboratory, Cambridge CB3 0HE, UK

Abstract
The ground state potential energy surface for CO chemisorption across Pd{110} has been calculated using density functional theory with gradient corrections at monolayer coverage. The most stable site corresponds well with the experimental adsorption heat, and it is found that the strength of binding to sites is in the following order: pseudo-short-bridge > atop > long-bridge > hollow. Pathways and transition states for CO surface diffusion, involving a correlation between translation and orientation, are proposed and discussed.