期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 37, 页码 21326-21333出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp03247f
关键词
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资金
- National Natural Science Foundation of China [21376199, 51002128]
- Scientific Research Foundation of Hunan Provincial Education Department [17A205, 15B235, 18A060]
- Natural Science Foundation of Hunan Province [2018JJ2393]
- Postgraduate Innovation Foundation of Hunan Province [CX2017B308]
Density functional theory (DFT) calculations have been carried out to investigate the performance of borophosphene in lithium-ion batteries. Our study has revealed the following: (1) the Dirac cone in the electronic structure demonstrates the metallic nature of borophosphene, implying the enhanced electronic conductivity of the anode electrodes; (2) borophosphene shows high adsorption of Li ions with binding energies in the range of -0.6 to -1.1 eV; (3) the theoretical storage capacity is significantly high, up to 1282.7 mA h g(-1), and more interestingly, a structural transition is observed in the host borophosphene at a high density of Li ions; (4) at low concentrations, graphene-like borophosphene shows isotropic diffusion of Li atoms with a barrier around 0.5 eV, while at high density, the phosphorene-like borophosphene exhibits a reduced barrier in the range of 0.12-0.14 eV along the zigzag direction, suggesting strong promotion of Li-ion transportation; (5) meanwhile, owing to the structural transition, phosphorene-like borophosphene exhibits highly anisotropic migration of Li ions along the zigzag and armchair directions. These new findings present the great advantages of borophosphene as an anode material in lithium-ion batteries.
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