锂金属电极与LiCl界面相互作用的第一性原理研究

doi:10.11896/cldb.21030181

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Abstract Due to its high theoretical capacity and low reduction potential, lithium metal is the most potential anode material of the next generation high energy density batteries. However, lithium metal reacts easily with electrolyte in the battery because of its active chemical properties, leading to the growth of lithium dendrite, which in turn occurs short circuit of lithium battery and affects its use. Studies have shown that adding LiF during the formation of the solid electrolyte interface membrane (SEI) can control the morphology of lithium deposition on the surface and stabilize the electrode/electrolyte interface, but the mechanism is still unclear. By using first-principles methods based on density functional theory, this work studied a metal Li and LiCl interface model, calculated the structure's electronic density of states, the adsorption energy of Li on the surface of LiCl, and the diffusion barrier of Li on LiCl surface, analyzed the mechanism of the interface interaction,it is found that the addition of LiCl in SEI can protect the lithium metal anode. It provides new ideas for designing of stable lithium metal anodes and interface protection materials in lithium metal battery systems.

Key words： lithium battery LiCl interface first-principles theory adsorption

Published: 25 June 2022 Online: 2022-06-24

CLC number:

O469

Fund:National Key Research and Development Program of China (2017YFB0601904), the National Natural Science Foundation of China (11404395), the Fundamental Research Funds for the Central Universities (2022YQJD01), and the National Training Program of Innovation and Entrepreneurship for Undergraduates (202204004).

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	Articles by authors
	WU Miaomiao
	YU Hu
	WANG Yongqi
	DOU Ruiran
	HU Po
	ZHU Shuangqiu
	MA Xiangdong

Cite this article:

WU Miaomiao,YU Hu,WANG Yongqi, et al. First-principles Study on the Interface Interaction of Li and LiCl in Lithium Metal Batteries[J]. Materials Reports, 2022, 36(12): 21030181-5.

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http://www.mater-rep.com/EN/10.11896/cldb.21030181 OR http://www.mater-rep.com/EN/Y2022/V36/I12/21030181

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