储能科学与技术2025，Vol.14Issue(2)：497-504,8.DOI:10.19799/j.cnki.2095-4239.2024.0734
二维VC2作为钠离子电池负极材料的理论研究
Theoretical study of two-dimensional VC2 as an anode material for sodium-ion batteries
摘要
Abstract
The rational design of high-performance anode materials is crucial for advancing sodium-ion battery technology.Among potential candidates,two-dimensional transition metal carbides,particularly those incorporating C2 dimer structures,exhibit superior electrode material properties owing tothe high carbon atomic mass on their surfaces.Consequently,we selected the VC2 monolayer,featuring a highly stable a C2 dimer structure,for investigation.Utilizing first-principles calculations,we evaluated its structural and electronic properties,as well as its sodium-ion storage performance on the surface,includingadsorption sites,multilayer adsorption dynamics,diffusion pathways,and open-circuit voltage.Our findings reveal that the VC2 monolayer exhibits exceptional structural stability and electrical conductivity,strongly suggesting its suitability for sodium-ion storage applications.Theoretical calculations predict a substantial sodium-ion adsorption capacity for multi-layer VC2,reaching 715 mAh/g.Furthermore,the calculated low-diffusion energy barrier of 0.23 eV ensures swift charging and discharging rates.Notably,as the sodium-ion concentration escalates,the average total adsorption energy remains consistently negative.Furthermore,open-circuit voltage calculations underscore the stability of sodium intercalation voltage.Collectively,these results underscore the potential of VC2 monolayers as an ideal anode material for sodium-ion batteries.This study not only introduces a novel perspective for the pursuit of high-performance anode materials but also lays a theoretical foundation for the subsequent optimization and design of such materials.关键词
钠离子电池/第一性原理/二维材料Key words
sodium ion battery/first principles calculations/two-dimensional materials分类
化学化工引用本文复制引用
潘美玲,孙楠楠,赵志超..二维VC2作为钠离子电池负极材料的理论研究[J].储能科学与技术,2025,14(2):497-504,8.基金项目
河北水利电力学院基本科研业务费专项资金资助(SYKY2221),河北省自然科学基金(B2021412001). （SYKY2221）
