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,increasing researches of theoretical calculation and experimental about the sodium ion battery,the application of the first principle calculation and the results have attracted enormous interest of re-searchers.The density functional theory of anode materials in sodium-ion batteries has been reviewed in this pa-per,mainly including structure models of the anode materials,electrode potential or average voltage,reversible capacity,structure expansion and elasticity,existence state of sodium,behavior of ion diffusion and electronic conductivity.With the development of the density functional theory,a systematic explanation of reversible sodi-um storage behavior of the electrode materials will be given and a significant role will be played in design of structure and composition for the new materials.
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