Journal
APPLIED SURFACE SCIENCE
Volume 427, Issue -, Pages 198-205Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2017.08.178
Keywords
P-doped borophene; Binding energy; Li storage; Anode materials; DFT
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Funding
- National Natural Science Foundation of China [21376199, 51002128]
- Scientific Research Foundation of Hunan Provincial Education Department [17A205, 15B235]
- Postgraduate Innovation Foundation of Hunan Province [CX2017B308]
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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. (c) 2017 Elsevier B.V. All rights reserved.
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