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Two-dimensional VS2 Monolayers as Potential Anode Materials for Lithium-ion Batteries and Beyond: First-Principles Calculations

Abstract

First-principles calculations based on density functional theory were carried out to investigate the electrochemical performance of monolayer VS2 for Li-, K-, Mg- and Al-ion batteries. A VS2 monolayer shows differential storage ability for various cations, able to adsorb three layers of Li, two layers of Mg, one layer of K, and 1/9 layer of Al on both sides of the monolayer, producing theoretical capacities of 1397, 1863, 466, and 78 mA∙h∙g-1 for Li, Mg, K, and Al, respectively. The average working voltages of VS2 monolayers for Li+, K+ and Mg2+ are close to those of metallic Li, K, and Mg, suggesting that it can be used as anode material in these rechargeable batteries. The adsorbed cations form a honeycomb-stacking lattice on VS2 monolayers, similar to the plating process of Li, K, and Mg metal anodes. More interestingly, the honeycomb Li lattice is different from the body-centered cubic lattice of a Li metal anode, which provides very small diffusion barriers, resulting in high rate capability of VS2 monolayer in Li-ion batteries.

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Publication details

The article was received on 07 Aug 2017, accepted on 15 Sep 2017 and first published on 16 Sep 2017


Article type: Paper
DOI: 10.1039/C7TA06944H
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Two-dimensional VS2 Monolayers as Potential Anode Materials for Lithium-ion Batteries and Beyond: First-Principles Calculations

    D. Wang, Y. Liu, X. Meng, Y. Wei, Y. Zhao, Q. Pang and G. Chen, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA06944H

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