Computational Studies on Na-Ion Electrode Materials

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.