Reaction Mechanisms for the CO Oxidation on Au/CeO Catalysts: Activity of Substitutional Au/AuCations and Deactivation of Supported Au Adatoms.

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 catalysts. Ceria (111) surfaces containing positively charged Au ions, e...

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Publicado en:	Journal of the American Chemical Society Vol. 131; no. 30; pp. 10473 - 10484
Autores principales:	Camellone, Matteo Farnesi, Fabris, Stefano
Formato:	Artículo
Publicado:	American Chemical Society 8/5/2009
Materias:	Density functionals Carbon monoxide Gold Cations Oxidation Catalysts Nanoparticles
Acceso en línea:	Ver este registro en EBSCOhost