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Quantum Origin of the Oxygen Storage Capability of Ceria
Abstract
The microscopic mechanism behind the extraordinary ability of ceria to store, release, and transport oxygen is explained on the basis of first-principles quantum mechanical simulations. The oxygen-vacancy formation energy in ceria is calculated for different local environments. The reversible $\mathrm{C}\mathrm{e}{\mathrm{O}}_{\mathrm{2}}$-$\mathrm{C}{\mathrm{e}}_{\mathrm{2}}{\mathrm{O}}_{\mathrm{3}}$ reduction transition associated with oxygen-vacancy formation and migration is shown to be directly coupled with the quantum process of electron localization.
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Cited by
Vinodkumar, T., Rao, B. G., & Reddy, B. M. (2015) · Catalysis Today · doi:10.1016/j.cattod.2015.01.044 · Cited by 116
Exploring the Role of Adsorption and Surface State on the Hydrophobicity of Rare Earth Oxides
Lundy, R., Byrne, C., Bogan, J., Nolan, K., Collins, M. N., Dalton, E., & Enright, R. (2017) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.7b01515 · Cited by 109
Kumar, S., Ahmed, F., Ahmad, N., Shaalan, N. M., Kumar, R., Alshoaibi, A., Arshi, N., Dalela, S., Alvi, P. A., & Kumari, K. (2022) · Materials · doi:10.3390/ma15124119 · Cited by 23
Metadata
- Authors
- Skorodumova, N. V., Simak, S. I., Lundqvist, B. I., Abrikosov, I. A., & Johansson, B.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2002-09-26
- Volume
- 89
- Issue
- 16
- Pages
- 166601-166601
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2071100105
- Cited by
- 786
- References
- 0
- FWCI
- 8.19
- Type
- journal article
- Language
- en
- Open access
- closed
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- Skorodumova, N. V., Simak, S. I., Lundqvist, B. I., Abrikosov, I. A., & Johansson, B. (2002). Quantum Origin of the Oxygen Storage Capability of Ceria. Physical Review Letters. https://doi.org/10.1103/physrevlett.89.166601
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