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Issue 35, 2019
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Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries

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Abstract

Two-dimensional (2D) materials, owing to their unique properties, have shown great potential for energy storage. In this work, we predict two types of new 2D transition metal carbides and nitrides, namely, tetragonal V2C2 and V2N2 (tetr-V2C2 and tetr-V2N2) monolayer sheets. Comprehensive first-principle calculations show that these two 2D systems exhibit dynamic (thermal) stabilities and intrinsic metallic nature. Compared with the commercialized graphite anode material, tetr-V2C2 and tetr-V2N2 monolayer sheets exhibit lower Li diffusion barrier of 89 and 94 meV, higher theoretical capacity of 412 and 425 mA h g−1 and lower average open circuit of 0.468 and 0.583 V, respectively. Combining those advanced features, our proposed tetr-V2C2 and tetr-V2N2 monolayer sheets are both promising candidates as anode materials for lithium-ion batteries (LIBs) in the future.

Graphical abstract: Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries

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Supplementary files

Article information


Submitted
15 Jul 2019
Accepted
13 Aug 2019
First published
14 Aug 2019

Phys. Chem. Chem. Phys., 2019,21, 19513-19520
Article type
Paper

Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries

Y. Wu, T. Bo, J. Zhang, Z. Lu, Z. Wang, Y. Li and B. Wang, Phys. Chem. Chem. Phys., 2019, 21, 19513
DOI: 10.1039/C9CP03954F

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