期刊
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
卷 96, 期 1, 页码 125-134出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0036024422010113
关键词
2D materials; Li-ion batteries; Na-ion batteries; boron phosphide monolayer; adsorption; density functional theory
资金
- Kalasalingam Academy of Research and Education (Deemed to be University)
The potential application of graphene-like boron phosphide (BP) monolayer in alkali metal batteries was investigated using density functional theory. The study found that pure and impurities-doped BP monolayer showed significant adsorption energy for Li or Na atoms/ions, with the structural parameters and energy levels being altered.
In the present investigation, the potential application of graphene-like boron phosphide (BP) monolayer in alkali metal batteries is studied using density functional theory. The alkali metals such as Li or Na atom/ion adsorption on pure and impurities-doped BP monolayer is studied using M06-2X/6-31G(d,p) method. Our calculations show that the most favorable site for the adsorption of alkali metal atom/ion on BP is the hollow site. The structural parameters are significantly altered due to the substitution of impurities (N or Al) in BP. Similarly, the HOMO and LUMO levels are shifted i.e., the conduction band and valence band region significantly shifted because of the adsorption of alkali metal atom/ion on BP monolayer. The adsorption energy is large for Li adsorbed pure and impurities-doped BP monolayer. This indicates that the pure BP or impurities doped BP monolayer is a suitable anode material for Li-ion batteries.
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