Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions

Ion–solvent interactions play a crucial role in secondary battery systems: the desolvation of ions at an electrode/electrolyte interface can be the rate-determining step of a battery reaction, for instance. The present theoretical study investigates the interactions between K ions and organic electrolyte solvents for application in non-aqueous K-ion batteries, which have recently drawn interest as novel rechargeable batteries. Compared to Li, Na, and Mg ions, K ions display the lowest interaction energy, reflecting the large ionic radius and weak Lewis acidity of K. The weak interaction of K ions with solvents is consistent with the high rate capability exhibited by K-ion batteries and the relatively low solubility of K-ion salts observed experimentally.