S-N掺杂聚乙二醇用于锂硫电池的第一性原理研究  

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

作　　者：宋丽红 张敏刚[1] 曹翔宇[1] 郭锦 闫晓燕[1] SONG Lihong;ZHANG Mingang;CAO Xiangyu;GUO Jin;YAN Xiaoyan(School of Materials Science and Engineering,Taiyuan University of Science and Technology,Taiyuan 030024,China;Department of Mechanical and Electrical Engineering,Shanxi Institute of Economic Management,Taiyuan 030024,China)

机构地区：[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

出　　处：《材料导报》2023年第3期225-229,共5页Materials Reports

基　　金：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)。

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。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.

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 

分 类 号：O649[理学—物理化学]