MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C-2 dimers: prediction of anode materials for high-performance sodium ion batteries
文献类型：期刊论文
| 作者 | Xu, Zhanzhe; Lv, Xiaodong; Gu, Wenyue; Li, Fengyu |
| 刊名 | NANOSCALE ADVANCES
 |
| 出版日期 | 2021 |
| 卷号 | 3期号:23页码:6617-6627 |
| 关键词 | CAPACITY ELECTRODE MATERIAL INITIO MOLECULAR-DYNAMICS LITHIUM-ION THEORETICAL PREDICTION TI3C2 MXENE LI NA STORAGE 1ST-PRINCIPLES TRANSITION |
| 英文摘要 | 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 C-2 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. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21470]  |
| 专题 | 2021专题_期刊论文 |
| 作者单位 | 1.Lv, XD (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Zhejiang Prov Key Lab Magnet Mat & Applicat Techn, Ningbo 315201, Peoples R China. 2.Li, FY (corresponding author), Inner Mongolia Univ, Sch Phys Sci & Technol, Hohhot 010021, Peoples R China. 3.Lv, XD (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, CAS Key Lab Magnet Mat & Devices, Ningbo 315201, Peoples R China. 4.Lv, XD (corresponding author), Chinese Acad Sci, Ganjiang Innovat Acad, Ganzhou 341000, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Xu, Zhanzhe,Lv, Xiaodong,Gu, Wenyue,et al. MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C-2 dimers: prediction of anode materials for high-performance sodium ion batteries[J]. NANOSCALE ADVANCES,2021,3(23):6617-6627. |
| APA | Xu, Zhanzhe,Lv, Xiaodong,Gu, Wenyue,&Li, Fengyu.(2021).MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C-2 dimers: prediction of anode materials for high-performance sodium ion batteries.NANOSCALE ADVANCES,3(23),6617-6627. |
| MLA | Xu, Zhanzhe,et al."MC2 (M = Y, Zr, Nb, and Mo) monolayers containing C-2 dimers: prediction of anode materials for high-performance sodium ion batteries".NANOSCALE ADVANCES 3.23(2021):6617-6627. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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