Reactivity of Diatomic Molecules on Cu(100)

M.A.W.M. van Daelen, M. Neurock, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

31 Citations (Scopus)
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The reactivity of the diatomic molecules O-2, N-2, CO and NO on Cu(100) has been studied on cluster models using first principles density functional calculations. For each molecule the dissociation was studied at top, bridge and hollow surface sites. The barriers for dissociation on the energetically most favorable reaction pathways were ordered as O-2
Original languageEnglish
Pages (from-to)247-260
Number of pages13
JournalSurface Science
Issue number2-3
Publication statusPublished - 1998


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