Issue 1, 2021

Theoretical investigation on lithium polysulfide adsorption and conversion for high-performance Li–S batteries

Abstract

Lithium–sulfur (Li–S) batteries have shown great application prospects as next-generation energy storage systems due to their high theoretical capacity and high energy density. However, the practical application of Li–S batteries is still hindered by several challenges, such as their sluggish sulfur redox kinetics and shuttle effect of lithium polysulfides (LiPSs). To date, significant research has been focused on the confinement adsorption and catalytic conversion of LiPSs using theoretical or/and experimental methods. Among them, theoretical calculations are highly attractive to observe complex LiPS conversion reactions, which facilitate the rational design of S mediators for high-performance Li–S batteries. In this review, we summarize and discuss the recent advances in the adsorption and conversion of LiPSs from the viewpoint of theoretical calculations. Moreover, a set of theoretical principles to guide the screening of suitable host materials for Li–S batteries is presented and discussed. Finally, some personal insights about the future challenges and the focus of research in this field are presented, which will push a milestone step toward high-efficiency and long-life Li–S batteries.

Graphical abstract: Theoretical investigation on lithium polysulfide adsorption and conversion for high-performance Li–S batteries

Article information

Article type
Review Article
Submitted
18 9 2020
Accepted
25 11 2020
First published
25 11 2020

Nanoscale, 2021,13, 15-35

Theoretical investigation on lithium polysulfide adsorption and conversion for high-performance Li–S batteries

J. Li, Y. Qu, C. Chen, X. Zhang and M. Shao, Nanoscale, 2021, 13, 15 DOI: 10.1039/D0NR06732F

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