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Dissociative adsorption of H2 on Cu (100)

✍ Scribed by J.A. White; D.M. Bird

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 456 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85156-i

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✦ Synopsis

First principles calculations of the potential energy surface for Hz dissociation on the ( 100) surface of Cu are presented, based on a plane-wave pseudo-potential formalism within local density functional theory. Among dissociation paths with the molecule parallel to the surface, the most favourable is found to be dissociation about a bridge into neighbouring hollow sites. Normal mode analysis at the saddle point shows that the dissociation barrier varies significantly over the surface. The most favourable of all dissociation geometries is found to have low symmetry and has the molecule at an angle to the surface, with dissociation occurring into neighbouring bridge and hollow sites.

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