Why is a noble metal catalytically active? The role of the O-Ag interaction in the function of silver as an oxidation catalyst

Abstract

Extensive density-functional theory calculations, and taking into account temperature and pressure, affords a comprehensive picture of the behavior and interaction of oxygen and Ag(111), and provides valuable insight into the function of silver as an oxidation catalyst. The obtained phase-diagram reveals the most stable species present in a given environment and thus identifies (and excludes) possibly active oxygen species. In particular, for the conditions of ethylene epoxidation, a thin oxide-like structure is most stable, suggesting that such atomic O species are actuating the catalysis, in contrast to hitherto proposed molecular-like species.

4 pages including 3 figures, Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html

References in corpus (3)

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• Sub-surface Oxygen and Surface Oxide Formation at Ag(111): A Density-functional Theory Investigation

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