S-N掺杂聚乙二醇用于锂硫电池的第一性原理研究

doi:10.11896/cldb.21030173

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Abstract The shuttle effect induced by soluble polysulfides severely restricts the industrialization of lithium-sulfur batteries. Polyethylene glycol (PEG) was used as the cathode and separator coating material to ease the shuttle. The adsorption mechanism of S-doped PEG400, N-doped PEG400, and S, N co-doped PEG400 for polysulfides was studied using the first principles method based on density functional theory. The results of adsorption energy, shortest adsorption distance, charge transfer, the ratio of vdW, and the partial density of states of adsorption configurations show that three substrates exhibit chemical adsorption for polysulfides, and N-doped PEG400 exhibits the best results.

Key words： DFT Li-S battery chemical adsorption coating material shuttle effect

Published: 10 February 2023 Online: 2023-02-23

CLC number:

O649

Fund:Jincheng Science and Technology Planning Projects(20198037), Shanxi Science and Technology Foundation Platform Construction Projects(2015091011), and Research Start-up Fund of Taiyuan University of Science and Technology (20192035).

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	Articles by authors
	SONG Lihong
	ZHANG Mingang
	CAO Xiangyu
	GUO Jin
	YAN Xiaoyan

Cite this article:

SONG Lihong,ZHANG Mingang,CAO Xiangyu, et al. First-principles Study on S-N Doped Polyethylene Glycol for Li-S Batteries[J]. Materials Reports, 2023, 37(3): 21030173-5.

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http://www.mater-rep.com/EN/10.11896/cldb.21030173 OR http://www.mater-rep.com/EN/Y2023/V37/I3/21030173

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