VS₂/Graphene Heterostructures as Promising Anode Material for Li-Ion Batteries

Two-layer freestanding heterostructure consisting of VS 2 monolayer and graphene was investigated by means of density functional theory computations as a promising anode material for lithium-ion batteries (LIB). We have investigated lithium atoms’ sorption and diffusion on the surface and in the interface layer of VS 2 /graphene heterostructure with both H and T configurations of VS 2 monolayer. The theoretically predicted capacity of VS 2 /graphene heterostructures is high (569 mAh/g), and the diffusion barriers are considerably lower for the heterostructures than for bulk VS 2, so that they are comparable to barriers in graphitic LIB anodes (∼0.2 eV). Our results suggest that VS 2 /graphene heterostructures can be used as a promising anode material for lithium-ion batteries with high power density and fast charge/discharge rates.