Insight on lithium polysulfide intermediates in a Li/S battery by density functional theory

Qi Liu, Daobin Mu*, Borong Wu, Lei Wang, Liang Gai, Feng Wu

*此作品的通讯作者

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29 引用 （Scopus）
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摘要

Soluble lithium polysulfide intermediates dissolve and shuttle during the process of charge/discharge, leading to the rapid capacity decline of a Li-S battery. Density functional theory (DFT) computation is used to research the thermodynamic behavior of the polysulfides. The computation indicates that the stable molecular structures tend to be in a ring shape. This is helpful for cathode modification at a molecular level to fix the polysulfides.

源语言英语
页（从-至）33373-33377
页数5
期刊RSC Advances
卷7
期53
DOI
出版状态已出版 - 2017

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Liu, Q., Mu, D., Wu, B., Wang, L., Gai, L., & Wu, F. (2017). Insight on lithium polysulfide intermediates in a Li/S battery by density functional theory. RSC Advances, 7(53), 33373-33377. https://doi.org/10.1039/c7ra04673a