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Adsorption and dissociation of H2O on Cu2O(100): A computational study

✍ Scribed by Yun Li; Lifen Yan; Guichang Wang

Book ID
114337640
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
717 KB
Volume
20
Category
Article
ISSN
1003-9953

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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 favourabl