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Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces
Abstract
The atomistic and electronic structures of oxygen vacancies on the (111) and (110) surfaces of ceria are studied by means of periodic density functional calculations. The removal of a neutral surface oxygen atom leaves back two excess electrons that are shown to localize on two cerium ions neighboring the defect. The resulting change of valency of these Ce ions (Ce4+ --> Ce3+) originates from populating tightly bound Ce 4f states and is modeled by adding a Hubbard U term to the traditional energy functionals. The calculated atomistic and electronic structures of the defect-free and reduced surfaces are shown to agree with spectroscopic and microscopic measurements. The preferential defect segregation and the different chemical reactivity of the (111) and (110) surfaces are discussed in terms of energetics and features in the electronic structure.
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Cited by
Riley, 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
Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces
Pacchioni, G. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp43731g · Cited by 272
Fronzi, M., Piccinin, S., Delley, B., Traversa, E., & Stampfl, C. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b901831j · Cited by 264
Metadata
- Authors
- Fabris, S., Vicario, G., Balducci, G., de Gironcoli, S., & Baroni, S.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-11-12
- Volume
- 109
- Issue
- 48
- Pages
- 22860-22867
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2018727046
- Cited by
- 406
- References
- 28
- FWCI
- 7.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- Fabris, S., Vicario, G., Balducci, G., de Gironcoli, S., & Baroni, S. (2005). Electronic and Atomistic Structures of Clean and Reduced Ceria Surfaces. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp0511698
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