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

Zhiguo Wang; Qiulei Su; Huiqiu Deng

doi:10.1039/C3CP51167G

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

Zhiguo Wang,*^a Qiulei Su^b and Huiqiu Deng*^b

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* Corresponding authors

^a Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, P.R. China
E-mail: zgwang@uestc.edu.cn

^b Department of Applied Physics, Hunan University, Changsha, P.R. China
E-mail: hqdeng@hnu.edu.cn

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.

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DOI: https://doi.org/10.1039/C3CP51167G
Article type: Communication
Submitted: 17 Mar 2013
Accepted: 11 Apr 2013
First published: 12 Apr 2013

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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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Physical Chemistry Chemical Physics

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

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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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