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Novel WS2/NbSe2 vdW heterostructure as a ultrafast charging and discharging anode material for Lithium-ion batteries

Abstract

It is great desire to develop the high-efficient anode materials for rechargeable Lithium-ion batteries, which not only require the large storage capacity, but also the high stability and superior electrical conductivity. In this work, the electronic structure, stability, and the Li adsorption preferences of the lithiated WS2 and NbSe2 monolayers as well as the lithiated WS2/NbSe2 heterostructure were systematically investigated using first principles calculations. It is found that the metallic characteristics of WS2/NbSe2 heterostructure is enhanced relative to NbSe2 monolayer, which ensures the good electrical conductivity for lithium-ion batteries. Additionally, the diffusion barrier of WS2/NbSe2 heterostructure is lower than that of WS2 and NbSe2 monolayers. Lower diffusion barrier guarantees better charge and discharge performance of WS2/NbSe2 heterostructure as a battery electrode. Most importantly, the heterostructure is predicted to have a quite high theoretical specific capacity. Our results manifest that WS2/NbSe2 heterostructure can be a promising anode material, which provide valuable insights into the exploration of a rich variety of two dimensional material heterostructures for next-generation flexible energy storage and conversion devices.

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Publication details

The article was received on 11 Jun 2018, accepted on 05 Aug 2018 and first published on 10 Aug 2018


Article type: Paper
DOI: 10.1039/C8TA05531A
Citation: J. Mater. Chem. A, 2018, Accepted Manuscript
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    Novel WS2/NbSe2 vdW heterostructure as a ultrafast charging and discharging anode material for Lithium-ion batteries

    H. Liu, Z. Huang, G. Wu, Y. Wu, G. Yuan, C. He, X. Qi and J. Zhong, J. Mater. Chem. A, 2018, Accepted Manuscript , DOI: 10.1039/C8TA05531A

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