Metallic VS 2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries

By means of density functional theory computations, we systematically investigated the adsorption and diffusion of lithium on the recently synthesized VS 2 monolayer, in comparison with MoS 2 monolayer and graphite. Intrinsically metallic, VS 2 monolayer has a higher theoretical capacity (466 mAh/g), a lower or similar Li diffusion barrier as compared to MoS 2 and graphite, and has a low average open-circuit voltage of 0.93 V (vs Li/Li + ). Our results suggest that VS 2 monolayer can be utilized as a promising anode material for Li ion batteries with high power density and fast charge/discharge rates.