Unveiling the relationship between the multilayer structure of metallic MoS2 and the cycling performance for lithium ion batteries

Abstract

Molybdenum disulfide (MoS₂) with a layered structure is a desirable substitute for the graphite anode in lithium ion storage. Compared with the semiconducting phase (2H-MoS₂), the metallic polymorph (1T-MoS₂) usually shows much better cycling stability. Nevertheless, the origin of this remarkable cycling stability is still ambiguous, hindering further development of MoS₂-based anodes. Herein, we assembled multilayered 1T-MoS₂ nanosheets directly on Ti foil to investigate the Li⁺ storage mechanism. Based on experimental observation and computational simulation, we found that the cycling stability correlates with the layer number of MoS₂. Multilayered 1T-MoS₂ can accommodate inserted Li⁺ in a ternary compound Li-Mo–S through a reversible reaction, which is favorable for retaining a substantial number of MoS₂ nanodomains upon Li intercalation. These residual MoS₂ nanodomains can serve as an anchor to adhere Li_xS species, thereby suppressing the “shuttle effect” of polysulfides and enhancing cycling stability. This work sheds light on the development of high-performance anodes based on metallic MoS₂ for LIBs.