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

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.