Combined Theoretical and Experimental Studies of Sodium Battery Materials

Abstract

Owing to developments in theoretical chemistry and computer power, the combination of calculations and experiments is now standard practice in understanding and developing new materials for battery systems. Here, we briefly review our recent combined studies based on density functional theory and molecular dynamics calculations for electrode and electrolyte materials for sodium-ion batteries. These findings represent case studies of successful combinations of experimental and theoretical methods.

Keywords: DFT; MD; Na-ion battery; electrode; electrolyte.