Issue 24, 2020

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

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

Supplementary files

Article information

Article type
Paper
Submitted
14 Feb 2020
Accepted
21 May 2020
First published
22 May 2020

Phys. Chem. Chem. Phys., 2020,22, 13680-13688

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements