1. First principles study of P-doped borophene as anode materials for lithium ion batteries.
- Author
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Chen, Hui, Zhang, Wei, Tang, Xian-Qiong, Ding, Yan-Huai, Yin, Jiu-Ren, Jiang, Yong, Zhang, Ping, and Jin, Haibao
- Subjects
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BORON compounds , *DOPING agents (Chemistry) , *DENSITY functional theory , *ADSORPTION (Chemistry) , *LITHIUM-ion batteries , *EQUIPMENT & supplies - Abstract
In this paper, Li storage in P-doped borophene nanosheet was stimulated by Density Functional Theory (DFT). Without destroying the nanosheet structure, borophene doped with P atom possessed high binding energy of 3.42 eV. The electronic properties, binding energy, capacity and open-circuit voltage of P-doped borophene were calculated. These results demonstrated that P-doping has a positive effect on the Li storage of borophene nanosheet. Besides, the maximum adsorption number of Li atoms in P-doped borophene is 18, accompanied with an ultra-high theoretical capacity of 1732 mAh/g. [ABSTRACT FROM AUTHOR]
- Published
- 2018
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