阴极
密度泛函理论
阳极
材料科学
电池(电)
电极
离子
钠离子电池
锂(药物)
离子键合
插层(化学)
离子电导率
化学物理
分子动力学
扩散
锂离子电池
电导率
纳米技术
化学
计算化学
无机化学
物理化学
热力学
电解质
内分泌学
功率(物理)
有机化学
法拉第效率
物理
医学
作者
Emilia Olsson,Qiong Cai
标识
DOI:10.1002/9783527825769.ch9
摘要
Computational modeling has been extensively employed to study sodium ion battery (NIB) electrode materials. At the atomic scale, density functional theory (DFT) and molecular dynamics (MD) have been widely applied to study NIB electrode properties such as phase stability, defect and dopant structures, ionic conductivity, electronic structure, voltage, theoretical energy density and capacity, adsorption energies, and intercalation mechanisms. This chapter reviews the current progress on NIB cathode and anode materials from computational studies. It presents a short overview of what properties are commonly calculated from MD and DFT simulations and what approximations are inherent in each method. The chapter discusses sodium mobility, which is related to sodium migration, diffusion, and conductivity. NIB cathode material candidates are largely modeled on lithium ion battery cathode materials, but high energy density cathodes that show comparable or higher performance than LIB cathodes are yet to be identified.
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