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

材料导报

2023, Vol. 37

Issue (3): 21030173-5 https://doi.org/10.11896/cldb.21030173

高分子与聚合物基复合材料

S-N掺杂聚乙二醇用于锂硫电池的第一性原理研究

宋丽红^1,2, 张敏刚^1,*, 曹翔宇¹, 郭锦¹, 闫晓燕¹

1 太原科技大学材料科学与工程学院,太原 030024
2 山西经济管理干部学院机电工程系,太原 030024

First-principles Study on S-N Doped Polyethylene Glycol for Li-S Batteries

SONG Lihong^1,2, ZHANG Mingang^1,*, CAO Xiangyu¹, GUO Jin¹, YAN Xiaoyan¹

1 School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
2 Department of Mechanical and Electrical Engineering, Shanxi Institute of Economic Management, Taiyuan 030024, China

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摘要锂硫电池中可溶性多硫化物的穿梭效应严重限制了其产业化进程。聚乙二醇(PEG)作为正极和隔膜涂层在一定程度上可缓解穿梭。本工作采用基于密度泛函理论的第一性原理研究了S掺杂PEG400、N掺杂PEG400和S-N共掺杂PEG400对多硫化物的吸附机理,计算了吸附能、吸附最短距离、电荷转移和范德瓦尔斯力所占比例等。结果表明,三种基底对锂多硫化物均存在化学吸附作用,以N掺杂PEG400效果最佳。

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	宋丽红
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关键词: 密度泛函理论锂硫电池化学吸附涂覆材料穿梭效应

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

出版日期: 2023-02-10 发布日期: 2023-02-23

ZTFLH:

O649

基金资助: 晋城市科技计划项目(20198037);山西省科技基础条件平台建设项目(2015091011);太原科技大学科研启动基金项目(20192035)

通讯作者: ^*am_lab@yeah.net，张敏刚,太原科技大学教授、博士研究生导师。2001年6月毕业于西安交通大学材料科学与工程专业,获得博士学位。主要从事稀土磁性材料和新能源材料的研究。在国内外期刊上发表学术论文150余篇,其中被SCI和EI收录80余篇,授权国家发明专利五项。

作者简介: 宋丽红,2013年1月毕业于天津大学,获得硕士学位。于2018年9月开始在太原科技大学攻读博士学位,主要从事锂硫电池第一性原理方面的研究。

引用本文:

宋丽红, 张敏刚, 曹翔宇, 郭锦, 闫晓燕. S-N掺杂聚乙二醇用于锂硫电池的第一性原理研究[J]. 材料导报, 2023, 37(3): 21030173-5.
SONG Lihong, ZHANG Mingang, CAO Xiangyu, GUO Jin, YAN Xiaoyan. First-principles Study on S-N Doped Polyethylene Glycol for Li-S Batteries. Materials Reports, 2023, 37(3): 21030173-5.

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http://www.mater-rep.com/CN/10.11896/cldb.21030173 或 http://www.mater-rep.com/CN/Y2023/V37/I3/21030173

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