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

Two-layer freestanding heterostructure consisting of VS₂ 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 VS₂/graphene heterostructure with both H and T configurations of VS₂ monolayer. The theoretically predicted capacity of VS₂/graphene heterostructures is high (569 mAh/g), and the diffusion barriers are considerably lower for the heterostructures than for bulk VS₂, so that they are comparable to barriers in graphitic LIB anodes (∼0.2 eV). Our results suggest that VS₂/graphene heterostructures can be used as a promising anode material for lithium-ion batteries with high power density and fast charge/discharge rates.