The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
CO Oxidation Mechanism on CeO2-Supported Au Nanoparticles
Abstract
Density functional theory was used to study the CO oxidation catalytic activity of CeO(2)-supported Au nanoparticles (NPs). Experimental observations on CeO(2) show that the surface of CeO(2) is enriched with oxygen vacancies. We compare CO oxidation by a Au(13) NP supported on stoichiometric CeO(2) (Au(13)@CeO(2)-STO) and partially reduced CeO(2) with three vacancies (Au(13)@CeO(2)-3VAC). The structure of the Au(13) NP was chosen to minimize structural rearrangement during CO oxidation. We suggest three CO oxidation mechanisms by Au(13)@CeO(2): CO oxidation by coadsorbed O(2), CO oxidation by a lattice oxygen in CeO(2), and CO oxidation by O(2) bound to a Au-Ce(3+) anchoring site. Oxygen vacancies are shown to open a new CO oxidation pathway by O(2) bound to a Au-Ce(3+) anchoring site. Our results provide a design strategy for CO oxidation on supported Au catalysts. We suggest lowering the vacancy formation energy of the supporting oxide, and using an easily reducible oxide to increase the concentration of reduced metal ions, which act as anchoring sites for O(2) molecules.
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Cites
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Self-citationUltra-large-scale syntheses of monodisperse nanocrystals
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Charging Effects on Bonding and Catalyzed Oxidation of CO on Au 8 Clusters on MgO
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Cited by
Fundamentals and Catalytic Applications of CeO 2 -Based Materials
Montini, T., Melchionna, M., Monai, M., & Fornasiero, P. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00603 · Cited by 2,766
State of the art in gold nanoparticle synthesis
Zhao, P., Li, N., & Astruc, D. (2013) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2012.09.002 · Cited by 964
Raman Spectra of Polycrystalline CeO2: A Density Functional Theory Study
Schilling, C., Hofmann, A., Hess, C., & Ganduglia-Pirovano, M. V. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b06643 · Cited by 513
Metadata
- Authors
- Kim, H. Y., Lee, H. M., & Henkelman, G.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-01-12
- Volume
- 134
- Issue
- 3
- Pages
- 1560-1570
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2328640011
- Cited by
- 534
- References
- 5
- FWCI
- 17.20
- Type
- journal article
- Language
- en
- Open access
- closed
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