Theoretical Design and Study of a Single-Atom Catalyst in Lithium–Sulfur Batteries: Edge-Type FeN₄ Active Site Electron Density Redistribution Driven by Heteroatoms

Lithium-sulfur (Li-S) batteries are considered to be the most promising next-generation high energy density storage systems. However, they still face challenges, such as the shuttle effect of lithium polysulfides (LiPSs) and slow sulfur oxidation-reduction kinetics. In this work, heteroatom (P and S)-doped edge-type Fe single-atom catalytic materials (FeN