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

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Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712-0165, United States
*E-mail: [email protected] (H.Y.K.); [email protected] (G.H.). TEL: (512) 471-4179; FAX: (512) 471-6835.
Cite this: J. Phys. Chem. Lett. 2013, 4, 1, 216–221
Publication Date (Web):December 22, 2012
Copyright © 2012 American Chemical Society

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    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.

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    Additional data is presented in Tables S1, S2, S3, and S4, and Figures S1 and S2. This material is available free of charge via the Internet at

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