Thgraphene with High Polysulfide Anchoring Ability and Catalytic Performance for Advanced Na–S Batteries: A First-Principles Study

The sodium-sulfur (Na-S) batteries, with advantages such as high energy density, high specific capacity, and low cost, have attracted significant attention in the field of rechargeable batteries in recent years. However, their practical application still faces many challenges. In this study, we employ first-principles calculations to investigate the performance of a 2D carbon allotrope, thgraphene, as an anchoring material in Na-S batteries. Our studies reveal that thgraphene possesses the modest adsorption strength (0.70-1.75 eV) toward S