Single-layered V2O5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study

Abstract

Using first principles calculations based on density functional theory, the adsorption and diffusion properties of Li and Mg atoms on single-layered and bulk V₂O₅ are investigated. The simulation results show that the diffusion barrier of Li on the single-layered V₂O₅ is decreased compared with that of the bulk V₂O₅, which indicates that the Li mobility can be significantly enhanced on the single-layered V₂O₅. The increased binding energies of Li to single-layered V₂O₅ make them more attractive for promising cathode materials. Although the diffusion barrier of Mg on the single-layered V₂O₅ does not decrease, the binding energies of Mg to single-layered V₂O₅ is increased compared with that of bulk V₂O₅, thus the single-layered V₂O₅ is an attractive cathode material for rechargeable ion batteries.