锂硫电池
溶解
多硫化物
电池(电)
相图
阴极
相(物质)
固态
锂(药物)
材料科学
化学物理
化学工程
化学
硫黄
纳米技术
固溶体
物理化学
热力学
电化学
电极
有机化学
电解质
工程类
内分泌学
物理
功率(物理)
医学
作者
Jiewen Xiao,Guangmin Zhou,Hetian Chen,Xiang Feng,Dominik Legut,Yanchen Fan,Tianshuai Wang,Yi Cui,Qianfan Zhang
出处
期刊:Nano Letters
[American Chemical Society]
日期:2019-09-11
卷期号:19 (10): 7487-7493
被引量:11
标识
DOI:10.1021/acs.nanolett.9b03297
摘要
With the increasing strategies aimed at repressing shuttle problems in the lithium-sulfur battery, dissolved contents of polysulfides are significantly reduced. Except for solid-state Li2S2 and Li2S, aggregated phases of polysulfides remain unexplored, especially in well confined cathode material systems. Here, we report a series of nanosize polysulfide clusters and solid phases from an atomic perspective. The calculated phase diagram and formation energy evolution process demonstrate their stabilities and cohesive tendency. It is interesting to find that Li2S6 can stay in the solid state and contains short S3 chains, further leading to the unique stability and dense structure. Simulated electronic properties indicate reduced band gaps when polysulfides are aggregated, especially for solid phase Li2S6 with a band gap as low as 0.47 eV. Their dissolution behavior and conversion process are also investigated, which provides a more realistic model and gives further suggestions on the future design of the lithium-sulfur battery.
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