Effects of Salt Concentration on the Water and Ion Self-Diffusion Coefficients of a Model Aqueous Sodium-Ion Battery Electrolyte

The aqueous sodium-ion battery is a promising alternative to the well-known lithium-ion battery owing to the large abundance of sodium ion resources. Although it is safer than the lithium-ion battery, the voltage window of the sodium-ion battery is narrower than that of the lithium-ion battery, thus limiting its practical implementation. Therefore, a highly concentrated electrolyte is required to address this issue. In the present work, the effect of the salt concentration on the transport properties of water molecules is investigated via theoretical analyses at the quantum mechanical level. A molecular dynamics simulation at the quantum mechanical level revealed that as the salt concentration increases, the ion-water interactions became stronger, leading to a lower diffusivity and a lower electronic band gap. These imply that the superconcentrated aqueous-based electrolytes have high potentials for the sodium-ion battery applications.