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Issue 22, 2013
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Single-layered V2O5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study

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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.

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

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Publication details

The article was received on 17 Mar 2013, accepted on 11 Apr 2013 and first published on 12 Apr 2013


Article type: Communication
DOI: 10.1039/C3CP51167G
Citation: Phys. Chem. Chem. Phys., 2013,15, 8705-8709
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    Single-layered V2O5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study

    Z. Wang, Q. Su and H. Deng, Phys. Chem. Chem. Phys., 2013, 15, 8705
    DOI: 10.1039/C3CP51167G

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