Sulfur-functionalized vanadium carbide MXene (V2CS2) as a promising anchoring material for lithium–sulfur batteries

The development of lithium–sulfur (Li–S) batteries is hindered by capacity loss due to lithium polysulfide (LIPS) dissolution into electrolyte solutions (known as the “shuttle effect”). MXenes with excellent electrical conductivity, high mechanical strength and multiple possible active two-dimensional surface terminations are attracting much attention as anchoring materials of Li–S batteries. Here, the S-functionalized V2C (V2CS2) is designed and demonstrated to have not only dynamic and thermal stability, but also metallic character. Compared with bare V2C and V2CO2, V2CS2 exhibits a moderate adsorption effect to suppress the “shuttle effect” and can preserve the structure of LIPSs without any decomposition. Moreover, the metallic properties of V2CS2 are maintained after LIPSs are adsorbed, which can promote the electrochemical activity during the charge and discharge process. The low energy barriers of Li2S decomposition and Li diffusion on the V2CS2 surface promise the phase transformation of LIPSs and assist the electrochemical process. Based on these remarkable results, we can conclude that V2CS2 is a promising anchoring material for lithium–sulfur batteries. Our work may also inspire the exploration of other MXenes and new surface functionalization methods to improve the performance of MXenes as host materials for high performance Li–S batteries.