CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface

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To reveal the richer chemistry of CO oxidation by CeO2 supported Au Nanoclusters NCs)/Nanoparticles, we design a Au12 supported on a stepped-CeO2 model (Au/CeO2-step) and study various kinds of CO oxidation mechanisms at the interface of the Au/CeO2-step: oxygen spillover from the CeO2 to the Au NCs;2 CO oxidation by the O2 bound to the Au-Ce3+ interface;3 and CO oxidation by the Mars-van Krevelen (M-vK) mechanism.4 DFT+U calculations show that lattice oxygen at the CeO2 step edge oxidizes CO bound to Au NCs by the M-vK mechanism. CO2 desorption determines the rate of CO oxidation and the vacancy formation energy ... continued below

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Y., Kim H. & Henkelman, G. January 14, 2013.

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To reveal the richer chemistry of CO oxidation by CeO2 supported Au Nanoclusters NCs)/Nanoparticles, we design a Au12 supported on a stepped-CeO2 model (Au/CeO2-step) and study various kinds of CO oxidation mechanisms at the interface of the Au/CeO2-step: oxygen spillover from the CeO2 to the Au NCs;2 CO oxidation by the O2 bound to the Au-Ce3+ interface;3 and CO oxidation by the Mars-van Krevelen (M-vK) mechanism.4 DFT+U calculations show that lattice oxygen at the CeO2 step edge oxidizes CO bound to Au NCs by the M-vK mechanism. CO2 desorption determines the rate of CO oxidation and the vacancy formation energy (Evac) is a reactivity descriptor for CO oxidation. The maximum Evac that insures spontaneous CO2 production is higher for the Au/CeO2-step than the Au/CeO2-surface suggesting that the CeO2-step is a better supporting material than the CeO2-surface for CO oxidation by the Au/CeO2. Our results also suggest that for CO oxidation by Au NCs supported on nano- or meso-structured CeO2, which is the case of industrial catalysts, the M-vK mechanism accounts for a large portion of the total activity.

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  • New York Theoretical and Computational Chemistry Conference 2012; New York, NY; 20130114 through 20130114

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  • Report No.: BNL--99091-2013-CP
  • Grant Number: DE-AC02-98CH10886
  • Office of Scientific & Technical Information Report Number: 1068817
  • Archival Resource Key: ark:/67531/metadc835777

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  • January 14, 2013

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  • May 19, 2016, 9:45 a.m.

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  • July 21, 2016, 6:20 p.m.

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Y., Kim H. & Henkelman, G. CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface, article, January 14, 2013; United States. (digital.library.unt.edu/ark:/67531/metadc835777/: accessed October 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.