▎ 摘　　要

Lithium-sulfur (Li-S) batteries have attracted widespread attention as high energy storage systems. However, the shuttle of intermediate polysulfides is still one of the unresolved obstacles for their practical application. In this work, the potential of SnS2 monolayer as polysulfides anchoring material for suppressing the "shuttle effect" were investigated through density functional theory (DFT) calculations. We found that SnS2 monolayer can immobilize polysulfides with moderate binding strength and preserve their structural integrity well. The low diffusion barriers of long-chain polysulfides on SnS2 surface suggest the improved electrode reaction efficiency. Furthermore, SnS2/graphene heterostructure with improved electrical conductivity was selected to analyze the applicability, which also shows outstanding anchoring performance and good diffusion property for polysulfides. Combined with the small reduction free energies of S8 to Li2S and low decomposition barriers of Li2S during the discharge/charge process, we can conclude that SnS2-based composites are promising anchoring materials for advanced Li-S batteries.