▎ 摘　　要

Two-dimensional van der Waals heterostructures hold great promise to create lithium-ion batteries with large energy density, large power density, and long cycle life. In this work, we investigate the MoO2/graphene heterostructure as anodes for lithium-ion batteries by first principles calculations. It is found that the MoO2/graphene heterostructure possesses enhanced electrical conductivity, high theoretical specific capacity (1411 mAh.g(-1)), and small diffusion barriers (77 meV). Meanwhile, the flexibility of graphene eliminates the irreversible deformation of MoO2 during the charge-discharge process. These characteristics render the MoO2/graphene heterostructure a stable and efficient Li ion storage performance. (C) 2019 Elsevier Ltd. All rights reserved.