Enhance the anchoring and catalytic performance of lithium-sulfur batteries for lithium polysulfide by predicted TiS2 monolayer. (March 2022) - Zhao, Wenyang
Abstract: "Shuttle effect", caused by dissolving lithium polysulfide in the electrolyte, is one of the main reasons for the performance degradation of lithium-sulfur batteries. Here, we designed a TiS2 monolayer as the anchoring material of lithium-sulfur batteries to address the obstacles encountered by lithium-sulfur batteries. Our simulation results showed that the TiS2 monolayer has dynamic and thermal stability, and can maintain appropriate adsorption energy between − 1.38 eV and − 3.54 eV for lithium polysulfides (LiPSs), which can effectively anchor lithium polysulfide. Furthermore, TiS2 monolayer still maintains metallic properties after adsorption of lithium polysulfide, which ensures its excellent battery activity during charge and discharge. In addition, the surface of TiS2 monolayer has a lower Li2 S decomposition barrier and a lower Li-ion migration barrier, making TiS2 monolayer a promising anchoring material for lithium-sulfur batteries.