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

Mikhaleva, NS; Visotin, MA; Kuzubov, AA; Popov, ZI JOURNAL OF PHYSICAL CHEMISTRY C, 121 (43):24179-24184; 10.1021/acs.jpcc.7b07630 NOV 2 2017

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.