摘要
二维材料作为二次电池电极材料一直是新能源材料领域的研究热点。本文利用第一性原理计算方法,计算并预测了二维材料NbSi_(2)N_(4)可以作为锂离子电池负极材料。该材料具有储锂容量高、吸附锂离子前后导电性好、迁移势垒低、相应半电池平均开路电压低以及嵌锂过程中晶格变化小等优点。这些预测的数据表明NbSi_(2)N_(4)具有良好的倍率性能、高工作电压和优异的循环性能,是一种非常有前景的锂离子电池负极材料。
Two-dimensional materials as secondary battery electrode materials have been a hot research topic in the field of new energy materials.Using the first-principle calculation method,the two-dimensional material NbSi_(2)N_(4) is predicted to be used as the anode material for lithium-ion batteries.This material has the advantages of high lithium storage capacity,good conductivity before and after lithium adsorption,low diffusion barrier,low average open-circuit voltage of the corresponding half-cell,and small lattice changes during lithium embedding.These predicted data indicate that NbSi_(2)N_(4) is a very promising anode material for lithium-ion batteries with good rate performance,high operating voltage and excellent cycling performance.
作者
张根瑞
王章寅
王运新
黄春来
胡军平
ZHANG Genrui;WANG Zhangyin;WANG Yunxin;HUANG Chunlai;HU Junping(Nanchang Key Laboratory of Photoelectric Conversion and Energy Storage Materials,Nanchang Institute of Technology,Nanchang 330099,China)
出处
《南昌工程学院学报》
CAS
2023年第3期108-113,共6页
Journal of Nanchang Institute of Technology
基金
江西省教育厅科学技术研究项目(GJJ211923)
国家自然科学基金资助项目(11904153)
南昌工程学院研究生创新计划立项项目(YJSCX202140)。
关键词
二维材料
锂离子电池
负极材料
第一性原理计算
two-dimensional materials
lithium-ion batteries
anode materials
first-principle calculations
