MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C2 dimers: prediction of anode materials for high-performance sodium ion batteries
| Autor: | Fengyu Li, Wenyue Gu, Xiao-Dong Lv, Zhanzhe Xu |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Diffusion General Engineering Analytical chemistry Bioengineering General Chemistry Atomic and Molecular Physics and Optics Anode Metal Adsorption Electrical resistivity and conductivity visual_art Monolayer visual_art.visual_art_medium General Materials Science Density functional theory Graphite |
| Zdroj: | Nanoscale Advances. 3:6617-6627 |
| ISSN: | 2516-0230 |
| DOI: | 10.1039/d1na00422k |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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