Citation: Yue-Huan CHENG, Xin-Guo MA, Chu-Yun HUANG, Jia-Jun LIAO, Wang-Yang DUAN. First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi₂N₄ Monolayer[J]. Chinese Journal of Inorganic Chemistry, ;2021, 37(12): 2167-2174. doi: 10.11862/CJIC.2021.219 shu

First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi₂N₄ Monolayer

1.
School of Science, Hubei University of Technology, Wuhan 430068, China
2.
Hubei Engineering Technology Research Center of Energy Photoelectric Device and System, Wuhan 430068, China

Corresponding author: Xin-Guo MA, maxg2013@sohu.com Chu-Yun HUANG, chuyunh@163.com
Received Date: 21 May 2021
Revised Date: 26 August 2021

Figures(6)

The adsorption and diffusion behaviors of Li-ion on boron-doped MoSi₂N₄ monolayer were studied by ultrasoft pseudopotential plane-wave method. We established three physical models: substitution sites, interstitial sites and adsorption sites of boron-doped MoSi₂N₄ monolayer, including six doped configurations. The results show that boron substitution for nitrogen on the surface is the most stable, and the adsorption energy of Li-ion on the configuration is between -1.540 and -1.910 eV. The charge density difference diagram indicates that both boron and nitrogen on the surface accept part of electrons from the Li-ion, which leads to the enhancement of adsorption energy. According to the potential energy difference of Li-ion adsorption on the surface of boron-doped MoSi₂N₄, it concludes that the diffusion pathway is D→F and the corresponding diffusion barrier is 0.077 eV, it is confirmed that the Li-ion has high extraction-insertion rate on the surface of boron-doped MoSi₂N₄ monolayer.
- Li-ion battery,
- first-principles,
- 2D materials
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沈阳化工大学材料科学与工程学院沈阳 110142

First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi2N4 Monolayer

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通讯作者: 陈斌, bchen63@163.com

First-Principles Study of Adsorption and Diffusion Behaviors of Li-Ion on Boron-Doped MoSi₂N₄ Monolayer