Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries.
Density Functional Theory Study of Bilayer Borophene-Based Anode Material for Rechargeable Lithium Ion Batteries.
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DOI：
10.1021/acs.langmuir.3c01371
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发表时间：
2023-07
期刊：
影响因子：
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通讯作者：
Nan Gao;Panbin Ye;Jinghuang Chen;Jingyi Xiao;Xiaowei Yang
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文献类型：
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作者：
Nan Gao;Panbin Ye;Jinghuang Chen;Jingyi Xiao;Xiaowei Yang
双层硼化物具有上级的抗氧化性和稳定的金属性能，有望成为锂离子电池负极材料。本文采用第一性原理计算方法，对具有P6/mmm和P6/mm 2两种对称性基团的双层硼杂环戊二烯类化合物（含空位缺陷和不含空位缺陷）进行了全面的研究，并将其作为高性能的锂离子电池电极材料。计算并讨论了单层锂吸附在双层硼化物上的电荷密度差、吸附能和Bader电荷分析。结果表明，随着锂离子浓度的增加，除P6 ~（13）m2体系为双侧吸附外，其余体系的吸附能均因硼原子的排斥作用而迅速降低，且相应的吸附能保持在较窄的范围内。同时，分电子态密度在锂吸附后显示出金属特征，表明充放电过程具有良好的导电性。此外，小的扩散障碍，低的平均开路电压，可以实现，和大的存储容量高达930.2 mA h/g，在较低的锂含量为0.375。这些结果表明，双层硼化物可能是一个很好的选择，阳极材料的应用，在未来的锂离子电池与快速离子扩散和高功率密度。
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.