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Issue 24, 2020
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Two-dimensional tetragonal transition-metal carbide anodes for non-lithium-ion batteries

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Abstract

Searching for high-performance anode materials with high energy-density, fast kinetics, and good stability is a key challenge for non-lithium-ion batteries (NLIBs), such as Na+, K+, Mg2+, Ca2+, Zn2+ and Al3+ ion batteries. Here, we systematically investigated the performance of a new class of two-dimensional tetragonal transition-metal carbides (tetr-MCs) using first-principles calculations, as anodes for NLIBs. The results show that tetr-MCs are ideal anode materials with good stabilities, favorable mechanical properties, intrinsic metallic properties, high theoretical capacities, and fast ion diffusion rate for NLIBs. Among all tetr-MCs, we found that the energy barrier of Mg atoms on tetr-TiC is only 54 meV and that of Al atoms on tetr-VC is 101 meV, which are lower than the energy barriers of 230–500 meV of the well-studied MXenes, indicating that tetr-VC and tetr-TiC monolayers are promising anodes for NLIBs. Therefore, compared to MXenes, tetr-MCs show many advantages for NLIB applications, such as a lower diffusion barrier (minimum 54 meV), a high theoretical capacity (up to 1450 mA h g−1), and a lower average open circuit voltage (0.05–0.77 V). The results are of great significance for the experimental preparation of excellent anode materials for NLIBs.

Graphical abstract: Two-dimensional tetragonal transition-metal carbide anodes for non-lithium-ion batteries

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Supplementary files

Article information


Submitted
14 Feb 2020
Accepted
21 May 2020
First published
22 May 2020

Phys. Chem. Chem. Phys., 2020,22, 13680-13688
Article type
Paper

Two-dimensional tetragonal transition-metal carbide anodes for non-lithium-ion batteries

C. Ke, D. Fan, C. Chen, X. Li, M. Jiang and X. Hu, Phys. Chem. Chem. Phys., 2020, 22, 13680
DOI: 10.1039/D0CP00839G

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