Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 5, Issue 40, Pages 21370-21377Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ta06944h
Keywords
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Funding
- 973 Program [2015CB251103]
- National Natural Science Foundation of China [51472104, 21473075]
- Jilin Provincial Science and Technology Department [2015020478GX]
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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 they can be used as anode materials in these rechargeable batteries. The adsorbed cations form a honeycombstacking 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 the high rate capability of VS2 monolayer in Li-ion batteries.
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