摘要
近年来有关钠离子电池的理论计算和实验研究不断增多,其中第一性原理计算的应用及结果引起国内外学者的研究兴趣。综述了密度泛函理论在钠离子电池负极材料中应用的研究进展,主要包括结构模型、电极电势或电池电压、可逆容量、晶格膨胀及其弹性、钠的存在状态、钠离子的扩散行为和电子导电性。随着研究的逐步深入,通过密度泛函理论计算能够给出电极材料可逆储钠性能的系统解释,并在新材料结构和成分设计方面发挥更重要的作用。
In recent years f increasing researches of theoretical calculation and experimental about the sodium ionbattery, the application of the first principle calculation and the results have attracted enormous interest of researchers.The density functional theory of anode materials in sodium-ion batteries has been reviewed in this paper, mainly including structure models of the anode materials , electrode potential or average voltage , reversiblecapacity, structure expansion and elasticity ,existence state of sodium , behavior of ion diffusion and electronicconductivity. With the development of the density functional theory ,a systematic explanation of reversible sodiumstorage behavior of the electrode materials will be given and a significant role will be played in design ofstructure and composition for the new materials.
出处
《功能材料》
EI
CAS
CSCD
北大核心
2016年第8期8020-8030,共11页
Journal of Functional Materials
基金
国家自然科学基金重点资助项目(51274119)
关键词
钠离子电池
负极材料
第一性原理
密度泛函理论
sodium-ion battery
anode material
first principle
density functional theory
作者简介
通讯作者：杨绍斌,E-mail：lgdysb@163.com杨绍斌（1963-）,男,辽宁阜新人,教授,从事锂、钠离子电池储能材料、碳素功能材料研究.
