Metallic VS2 monolayer as an anchoring material for lithium-sulfur batteries

In the current study, we offer our first-principles calculations on monolayer VS2 as hosting material of cathode for Li-S battery. The results show that the Li2Sn molecules are captured by VS2 with an appropriate adsorption energy ranging from 1.13 eV to 4.44 eV, indicating that VS2 can trap LiPSs stably and effectively through van der Waals and charge transfer mechanisms, which could suppress the shuttle effect. The diffusion of Li atom on VS2 shows a small barrier energy of 0.25 eV. Therefore, VS2 might be a promising anchoring material for Li-S batteries.