CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface by the Mars–van Krevelen Mechanism

DFT+U calculations of CO oxidation by Au12 nanoclusters supported on a stepped-CeO2(111) surface show that lattice oxygen at the step edge oxidizes CO bound to Au NCs by the Mars–van Krevelen (M-vK) mechanism. We found that CO2 desorption determines the rate of CO oxidation, and the vacancy formatio...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2013-01, Vol.4 (1), p.216-221
Main Authors: Kim, Hyun You, Henkelman, Graeme
Format: Article
Language:English
Subjects:
Surfaces, Interfaces, Porous Materials, and Catalysis
Online Access:Get full text
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Summary:DFT+U calculations of CO oxidation by Au12 nanoclusters supported on a stepped-CeO2(111) surface show that lattice oxygen at the step edge oxidizes CO bound to Au NCs by the Mars–van Krevelen (M-vK) mechanism. We found that CO2 desorption determines the rate of CO oxidation, and the vacancy formation energy is a reactivity descriptor for CO oxidation. Our results suggest that the M-vK mechanism contributes significantly to CO oxidation activity at Au particles supported on the nano- or meso-structured CeO2 found in industrial catalysts.
ISSN:1948-7185
1948-7185
DOI:10.1021/jz301778b