Reaction Mechanisms for the CO Oxidation on Au/CeO2 Catalysts: Activity of Substitutional Au3+/Au+ Cations and Deactivation of Supported Au+ Adatoms

Farnesi Camellone, Matteo; Fabris, Stefano

doi:10.1021/ja902109k

Public

Reaction Mechanisms for the CO Oxidation on Au/CeO2 Catalysts: Activity of Substitutional Au3+/Au+ Cations and Deactivation of Supported Au+ Adatoms

Published in Journal of the American Chemical Society • Jul 9, 2009

Authors:

Matteo Farnesi Camellone

Stefano Fabris

Abstract

Density functional theory calculations that account for the on-site Coulomb interaction via a Hubbard term (DFT+U) reveal the mechanisms for the oxidation of CO catalyzed by isolated Au atoms as well as small clusters in Au/CeO(2) catalysts. Ceria (111) surfaces containing positively charged Au ions...

Subject

Chemistry

Catalysis

Stoichiometry

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