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Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111)
Abstract
One of the most topical issues surrounding oxygen vacancies on CeO2(111) is the relative stability of surface and subsurface defects. Using density-functional theory (DFT) with the HSE06 (Heyd-Scuseria-Ernzerhof) hybrid functional as well as the DFT+U approach (where U is a Hubbard-like term describing the on-site Coulomb interactions), we find subsurface vacancies with (2x2) periodicity to be energetically more favorable by 0.45 (HSE06), 0.47 [PBE+U (Perdew-Burke-Ernzerhof functional)], and 0.22 eV [LDA+U (local density approximation)]. The excess electrons localize not on Ce ions which are the nearest neighbor to the defect as priorly suggested, but instead on those that are next-nearest neighbors. The excess-electron distribution and the preference for subsurface vacancies are explained in terms of defect-induced lattice relaxation effects.
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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
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
Self-citationRiley, C., Zhou, S., Kunwar, D., De La Riva, A., Peterson, E., Payne, R., Gao, L., Lin, S., Guo, H., & Datye, A. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b07789 · Cited by 298
Fronzi, M., Piccinin, S., Delley, B., Traversa, E., & Stampfl, C. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b901831j · Cited by 264
Metadata
- Authors
- Ganduglia-Pirovano, M. V., Da Silva, J. L. F., & Sauer, J.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-01-13
- Volume
- 102
- Issue
- 2
- Pages
- 026101-026101
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2086477425
- Cited by
- 591
- References
- 0
- FWCI
- 20.90
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ganduglia-Pirovano, M. V., Da Silva, J. L. F., & Sauer, J. (2009). Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization onCeO2(111). Physical Review Letters. https://doi.org/10.1103/physrevlett.102.026101
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