Engineering d‐p Orbital Hybridization with P, S Co‐Coordination Asymmetric Configuration of Single Atoms Toward High‐Rate and Long‐Cycling Lithium–Sulfur Battery

Abstract Single‐atom catalysts (SACs) have been increasingly explored in lithium–sulfur (Li–S) batteries to address the issues of severe polysulfide shuttle effects and sluggish redox kinetics. However, the structure‐activity relationship between single‐atom coordination structures and the performance of Li–S batteries remain unclear. In this study, a P, S co‐coordination asymmetric configuration of single atoms is designed to enhance the catalytic activity of Co central atoms and promote d‐p orbital hybridization between Co and S atoms, thereby limiting polysulfides and accelerating the bidirectional redox process of sulfur. The well‐designed SACs enable Li–S batteries to demonstrate an ultralow capacity…

• NN
  National Natural Science Foundation of China

  Award: U23A20555