1. Effects of oxygen vacancy on the electrochemical properties of γ-V2O5 as cathode material for lithium-ion batteries: a first-principle study.
- Author
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Wu, Jiandong, Jia, Tingqing, Chao, Fenggang, Yang, Shaolin, Lu, Hui, Ma, Jinfu, Sheng, Zhilin, liu, Limeng, and Chen, Yuhong
- Subjects
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LITHIUM-ion batteries , *OPEN-circuit voltage , *CATHODES , *OXYGEN , *MOLE fraction , *LITHIUM ions - Abstract
Generating oxygen vacancies is an effective way to improve the lithium-ion storage performance of V2O5. However, the mechanism has not been theoretically investigated. In this study, first-principle calculations were performed to study the effect of oxygen vacancy on electrochemical properties of γ-V2O5 as cathode material for lithium-ion batteries. γ-V2O5 with oxygen vacancy mole fraction of 1.67% shows an open circuit voltage about 0.1 V lower than that of the perfect γ-V2O5. Oxygen vacancies generates gap states, which is beneficial to the electronic conductivity of γ-V2O5 and γ-LiV2O5. In addition, the activation energies for lithium-ion diffusion along [010] in both γ-V2O5 and γ-LiV2O5 are increased by oxygen vacancy, which might lead to the decrease of diffusion coefficient. Our results will provide guidance for further improving the lithium-ion storage performance of γ-V2O5. [ABSTRACT FROM AUTHOR]
- Published
- 2021
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