硼酚
阳极
双层
锂(药物)
密度泛函理论
材料科学
离子
化学物理
能量密度
化学工程
化学
纳米技术
电极
计算化学
工程物理
物理化学
膜
有机化学
工程类
医学
生物化学
物理
内分泌学
作者
Nan Gao,Peng Ye,Jinghuang Chen,Jianru Xiao,Xiaowei Yang
出处
期刊:Langmuir
[American Chemical Society]
日期:2023-07-13
卷期号:39 (29): 10270-10279
被引量:4
标识
DOI:10.1021/acs.langmuir.3c01371
摘要
The bilayer borophene has been successfully fabricated in experiments recently and possesses superior antioxidation and robust metallic properties, which holds great promise for the future anode materials of Li-ion batteries. Herein, using first-principles calculations, two bilayer borophenes including P6/mmm or P6̅m2 symmetry groups with or without vacancy defects are comprehensively explored and acted as electrode materials with high performance in Li-ion batteries. The charge density difference, adsorption energies, and Bader charge analysis are calculated and discussed for single lithium adsorbed on bilayer borophene. The results shown that with the increase of lithium concentration, the adsorption energies are rapidly decreased due to the repulsion of boron atoms except for the P6̅m2 systems with double side adsorption and corresponding energies remain the narrow range. Meanwhile, the partial density of states shows metallic character after lithium adsorption and indicates good conductivity for the charge–discharge process. Furthermore, small diffusion barriers, low average open-circuit voltage, can be achieved, and large storage capacity is up to 930.2 mA h/g at the lower lithium content of 0.375. These results propose that bilayer borophene might be a good choice for anode material applications in future Li-ion batteries with fast ion diffusion and high power density.
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