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Multiple configurations of the two excess4felectrons on defectiveCeO2(111): Origin and implications
Abstract
Density-functional theory calculations have been carried out to systematically study single surface oxygen vacancies on ${\text{CeO}}_{2}(111)$. It is surprisingly found that multiple structures with the two excess electrons localized at different positions can exist. We show that the origin of the multiconfigurations of $4f$ electrons is a result of geometric relaxation on the surface and strong localization characteristic of $4f$ electrons in ceria. The importance of $4f$ electron structures is also presented and discussed. These results may possess implications for our understanding of materials with $f$ electrons.
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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
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
Paier, J., Penschke, C., & Sauer, J. (2013) · Chemical Reviews · doi:10.1021/cr3004949 · Cited by 1,075
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
Recent Breakthroughs in Deep Aerobic Oxidative Desulfurization of Petroleum Refinery Products
Shafiq, I., Shafique, S., Akhter, P., Ishaq, M., Yang, W., & Hussain, M. (2021) · Journal of Cleaner Production · doi:10.1016/j.jclepro.2020.125731 · Cited by 121
Metadata
- Authors
- Li, H.-Y., Wang, H.-F., Gong, X.-Q., Guo, Y.-L., Guo, Y., Lu, G., & Hu, P.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2009-05-06
- Volume
- 79
- Issue
- 19
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2024394691
- Cited by
- 285
- References
- 0
- FWCI
- 8.29
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Multiple configurations of the two excess4felectrons on defectiveCeO2(111): Origin and implications. https://app.cochat.ai/papers/10.1103/physrevb.79.193401
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- Li, H.-Y., Wang, H.-F., Gong, X.-Q., Guo, Y.-L., Guo, Y., Lu, G., & Hu, P. (2009). Multiple configurations of the two excess4felectrons on defectiveCeO2(111): Origin and implications. Physical Review B. https://doi.org/10.1103/physrevb.79.193401
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