First-Principles Calculations of Graphene-WS₂ Nanoribbons As Electrode Material for Magnesium-Ion Batteries

Three-dimensional (3D) heterostructures show potential application as electrode materials in rechargeable batteries because of their appropriate electronic and energy storage properties. Herein, by employing density functional theory calculations, we consider performance of 3D graphene–WS₂ nanoribbon (3DGW) hybrid structures as electrode materials for Mg-ion batteries. It is found that graphene can increase the Mg adsorption energies on the 3DGW surface with respect to the WS₂ nanoribbon which can improve cycling stability. The calculated activation barrier of Mg diffusion on the 3DGW surface in the range of 0.47 eV and 0.51 eV, the average open-circuit voltage 0.86 V as well as the metallic conductivity of Mg@3DGW ensured excellent kinetic properties and electronic conduction of 3DGW for use as battery electrodes. The above findings confirmed that the 3DGW is a very promising electrode material for Mg rechargeable ion batteries.