A DFT investigation on the origins of solvent-dependent polysulfide reduction mechanism in rechargeable Li-s batteries

Guan Ying Du, Chi You Liu, Elise Y. Li

研究成果: 雜誌貢獻文章

摘要

The lithium-sulfur (Li-S) battery is one of the promising energy storage alternatives because of its high theoretical capacity and energy density. Factors governing the stability of polysulfide intermediates in Li-S batteries are complex and are strongly affected by the solvent used. Herein, the polysulfide reduction and the bond cleavage reactions are calculated in different solvent environments by the density functional theory (DFT) methods. We investigate the relationship between the donor numbers (DN) as well as the dielectric constants (ε) of the solvent system and the relative stability of different polysulfide intermediates. Our results show that the polysulfide reduction mechanism is dominated by its tendency to form the ion-pair with Li+ in different organic solvents.

原文英語
文章編號911
頁(從 - 到)1-9
頁數9
期刊Catalysts
10
發行號8
DOIs
出版狀態已發佈 - 2020 八月

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

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