Rational design of catalysts for lithium–sulfur batteries based on descriptors: progress and prospects

Abstract

The shuttling effect and sluggish conversion kinetics of lithium polysulfides severely hinder the practical application of lithium–sulfur (Li–S) batteries. Introducing catalysts to accelerate sulfur conversion kinetics has emerged as an efficient strategy to address these issues in Li–S batteries. However, traditional trial-and-error approaches to designing sulfur catalysts remain inefficient and unsystematic. Currently, rational sulfur catalyst design based on reactivity descriptors has been widely studied. The descriptors decipher the relationships between structure and catalytic performance, providing relatively standardized criteria for predicting and screening high-efficient sulfur catalysts. This review systematically summarizes the progress of descriptors-guided approaches for designing sulfur catalysts in Li–S chemistry, beginning with the fundamental mechanisms of sulfur redox reactions and key intermediate species involved in catalytic processes. Subsequently, reactivity descriptors including energetic, geometric, electronic and binary descriptors are introduced, and their merits and limitations are discussed. The integration of machine learning with descriptor-based methodologies is highlighted as a transformative approach for advanced catalyst screening. Furthermore, we present recent advances in descriptor-driven sulfur catalyst design. Finally, we identify current challenges and provide forward-looking perspectives on future developments in reactivity descriptor research for Li‒S batteries.