镁和铝离子电池负极材料Nb2N的第一性原理研究

人工晶体学报 ›› 2023, Vol. 52 ›› Issue (8): 1451-1457.

镁和铝离子电池负极材料Nb₂N的第一性原理研究

张万贺¹, 胡建英^1,2, 周涛^1,2, 吕怡婷^1,2, 王克良^2,3

1.六盘水师范学院,创新创业学院,六盘水 553004;
2.六盘水师范学院,化学与材料工程学院,六盘水 553004;
3.贵州省煤炭洁净利用重点实验室,六盘水 553004

收稿日期:2023-03-10 出版日期:2023-08-15 发布日期:2023-08-21
作者简介:张万贺(1988—),男,吉林省人,高级实验师。E-mail:WanheZhang1024@163.com
基金资助:
贵州省众创空间项目(黔科合平台人才〔2019〕5907);贵州省大学科技园项目(黔科合平台人才-DXKJY〔2021〕003);贵州省教育厅青年科技人才成长项目(黔教合KY字〔2020〕120,黔教合KY字〔2020〕116)

First-Principles Study on Nb₂N as Anode Material for Magnesium and Aluminum Ion Batteries

ZHANG Wanhe¹, HU Jianying^1,2, ZHOU Tao^1,2, LYU Yiting^1,2, WANG Keliang^2,3

1. College of Innovation and Entrepreneurship, Liupanshui Normal University, Liupanshui 553004, China;
2. College of Chemistry and Materials Engineering, Liupanshui Normal University, Liupanshui 553004, China;
3. Guizhou Key Laboratory of Coal Clean Utilization, Liupanshui 553004, China

Received:2023-03-10 Online:2023-08-15 Published:2023-08-21

摘要/Abstract

摘要： 高性能二维负极材料的开发是可充电离子电池应用的关键。本文基于第一性原理计算,系统研究了Mg和Al离子与二维Nb₂N的相互作用,包括其几何构型、电子结构、离子扩散特性、开路电压和理论容量。Mg和Al离子均能吸附在二维Nb₂N上,吸附能为负,表明金属与二维Nb₂N有较强的结合作用,有利于在可充电离子电池中的应用。二维Nb₂N的金属性能保证了离子电池良好的导电性。两种离子的扩散势垒均小于0.2 eV,说明其具有良好的充放电速率。此外,镁离子和铝离子电池均具有比较低的开路电压和高的理论容量。这些结果表明,二维Nb₂N适合作为高性能的负极材料而应用于镁离子和铝离子电池。

关键词: Nb₂N, 镁和铝离子电池, 负极, 二维材料, 第一性原理计算

Abstract: The development of high-performance two-dimensional anode materials is the key to the application of rechargeable ion batteries. Based on first-principles calculations, the interaction of Mg and Al ions with two-dimensional Nb₂N was systematically studied in this work, including its geometric configuration, electronic structure, ion diffusion characteristics, open-circuit voltage, and theoretical capacity. Both Mg and Al ions can be adsorbed on two-dimensional Nb₂N, and the adsorption energy is negative, indicating that metal ions have strong binding effect with two-dimensional Nb₂N, which is conducive to the application in rechargeable ion batteries. The metallic properties of two-dimensional Nb₂N ensure that the ion batteries maintain good conductivity. The diffusion barrier of the two ions is less than 0.2 eV, indicating that they have good charge and discharge rates. In addition, both magnesium ion and aluminum ion batteries have relatively low open-circuit voltage and high theoretical capacity. These results show that two-dimensional Nb₂N is suitable for the use of magnesium ion and aluminum ion batteries as high-performance anode materials.

Key words: Nb₂N, magnesium and aluminum ion battery, anode, two-dimensional material, first-principle calculation

中图分类号:

O469

张万贺, 胡建英, 周涛, 吕怡婷, 王克良. 镁和铝离子电池负极材料Nb₂N的第一性原理研究[J]. 人工晶体学报, 2023, 52(8): 1451-1457.

ZHANG Wanhe, HU Jianying, ZHOU Tao, LYU Yiting, WANG Keliang. First-Principles Study on Nb₂N as Anode Material for Magnesium and Aluminum Ion Batteries[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(8): 1451-1457.

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镁和铝离子电池负极材料Nb₂N的第一性原理研究

First-Principles Study on Nb₂N as Anode Material for Magnesium and Aluminum Ion Batteries

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