Development of Property Prediction Methods for Sodium-ion Battery Electrolytes

The research mainly focuses on how a sodium cation coordinates with the solvent molecules and how its coordination affects the resulting complex structures and infrared vibrations. Three carbonates were used as solvent molecules for this study - propylene carbonate (PC), dimethyl carbonate (DMC) and ethylene carbonate (EC).

A larger B3LYP/6-311++G** basis set was used to optimize the geometry and compute the vibrational spectrum of a single molecule EC and its complex including the sodium cation as a benchmark. Both the efficiency and accuracy of ab initio calculations were taken into account for these systems. The coordination of one Na+ with 1–5 solvent molecules were studied using the density functional theory (DFT) method with a smaller basis set B3LYP/6-31G* in the gas phase.