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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

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  • 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.
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