用于钠离子电池的二维硼化钒化合物的计算研究

Computational Investigation of Two-Dimensional Vanadium Boride Compounds for Na-Ion Batteries.

作者信息

Wei Feng, Xu Shuai, Li Jingjing, Yuan Shuyu, Jia Baonan, Gao Shuli, Liu Gang, Lu Pengfei

机构信息

State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China.

School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876, China.

出版信息

ACS Omega. 2022 Apr 20;7(17):14765-14771. doi: 10.1021/acsomega.2c00134. eCollection 2022 May 3.

DOI:10.1021/acsomega.2c00134

PMID:35557668

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9088951/

Abstract

Sodium (Na)-ion batteries have received widespread attention due to their low cost and good safety. The possibility of two-dimensional vanadium boride (VB, MBene) as the anode material for Na-ion batteries is explored by first principles. It is found that VB has good dynamic stability, thermodynamic stability, and conductivity. VB has a good performance as anode material: it can adsorb nearly 3 layers of Na ions, and the maximum capacity reaches 814 mAhg. It is found that VB has a very low Na ion diffusion barrier, about 0.011 eV, which represents the ultrahigh ion diffusion rate of Na ions on the surface of VB. The average open circuit voltage of VB is 0.65 V, and good metallicity is maintained during the entire Na ion adsorption process. The results indicate that two-dimensional VB has a low diffusion barrier, low open circuit voltage, and high theoretical capacity and is a potential anode material for Na-ion batteries.

摘要

钠离子（Na）电池因其低成本和良好的安全性而受到广泛关注。通过第一性原理探索了二维硼化钒（VB，MBene）作为钠离子电池负极材料的可能性。研究发现，VB具有良好的动力学稳定性、热力学稳定性和导电性。VB作为负极材料具有良好的性能：它可以吸附近3层钠离子，最大容量达到814 mAhg。研究发现，VB具有非常低的钠离子扩散势垒，约为0.011 eV，这代表了钠离子在VB表面的超高离子扩散速率。VB的平均开路电压为0.65 V，并且在整个钠离子吸附过程中保持良好的金属性。结果表明，二维VB具有低扩散势垒、低开路电压和高理论容量，是一种有潜力的钠离子电池负极材料。