Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation

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Title:	Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation
Authors:	Hu, P.;King, D. A.;Crampin, S.;李明憲;Lee, Ming-hsien;Payne, M. C.
Contributors:	淡江大學物理學系
Date:	1997-11-15
Issue Date:	2009-12-31 10:23:22 (UTC+8)
Publisher:	College Park: American Institute of Physics (AIP)
Abstract:	The ground statepotential 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 surfacediffusion, involving a correlation between translation and orientation, are proposed and discussed.
Relation:	Journal of chemical physics 107(19), pp.8103-8109
DOI:	10.1063/1.475073
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

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