Theoretical insights into the intercalation mechanism of Li, Na, and Mg ions in a metallic BN/VS heterostructure

Layered VS 2 has been widely used as a battery anode material owing to its large specific surface area and controllable ion-transport channel. However, its semiconductor properties and poor cycling stability seriously limit its further applications. Herein, a two-dimensional BN/VS 2 heterostructure (BVH) was constructed as an anode material for rechargeable metal-ion batteries (RMIBs). Demonstrated using first principles calculations, BVH exhibits a metallic property due to lattice stress between monolayer BN and VS 2 . BVH displays low ion diffusion energy barriers (0.13, 0.43, and 0.56 eV) and high theoretical capacities (447, 553.5, and 340.7 mA h g −1 ) for Li + , Na + , and Mg 2+ storage. In BVH, the VS 2 layer as the main redox center supports charge transfer, while the inactive BN layer enables high structural stability. This synergistic effect is expected to simultaneously achieve a high rate, high capacity, and long life. This design provides an important insight into developing new anode materials for RMIBs. Two-dimensional BN/VS 2 heterostructure is constructed as an anode material for investigating the inserted mechanism of Li, Na and Mg ions, in which the V atom in VS 2 is the main redox center, while the BN layer enables high structural stability.