Issue 23, 2021

MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C2 dimers: prediction of anode materials for high-performance sodium ion batteries

Abstract

Seeking novel high performance anode materials for sodium ion batteries (SIBs) is an attractive theme in developing energy storage devices. In this work, by means of density functional theory computations, we predicted a family of MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C2 dimers to be promising anode materials for SIBs. The stability, electronic structure, and adsorption/diffusion/storage behavior of sodium atoms in MC2 (M = Y, Zr, Nb, and Mo) monolayers were explored. Our computations revealed that Na adsorbed MC2 (M = Y, Zr, Nb, and Mo) monolayers show metallic characteristics that give rise to excellent electrical conductivity and Na mobility with low activation energies for diffusion (0.21, 0.04, 0.20, and 0.22 eV, respectively) in these materials, indicative of a high charge/discharge rate. In addition, the theoretical capacities of Na-adsorbed on YC2, ZrC2, NbC2, and MoC2 monolayers are 478, 697, 687, and 675 mA h g−1, respectively, higher than that of commercial graphite (284 mA h g−1), and the open-circuit voltages are moderate (0.11–0.25 V). Our results suggest that MC2 (M = Y, Zr, Nb, and Mo) monolayers have great potential to serve as anode materials for SIBs.

Graphical abstract: MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C2 dimers: prediction of anode materials for high-performance sodium ion batteries

Supplementary files

Article information

Article type
Paper
Submitted
04 jun. 2021
Accepted
17 sep. 2021
First published
24 sep. 2021
This article is Open Access
Creative Commons BY-NC license

Nanoscale Adv., 2021,3, 6617-6627

MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C2 dimers: prediction of anode materials for high-performance sodium ion batteries

Z. Xu, X. Lv, W. Gu and F. Li, Nanoscale Adv., 2021, 3, 6617 DOI: 10.1039/D1NA00422K

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