Rechargeable zinc-ion batteries (ZIBs) are a promising energy storage alternative because of their high specific and volumetric capacities of Zn anodes, as well as their low cost, improved prospects for safety, and the fact that they are environmentally friendly. Most previous studies on Zn ion (de)intercalation mechanisms or ZIBs have been performed in aqueous electrolyte systems, which are intrinsically limited by the narrow electrochemical potential window of water, with very little information on non-aqueous electrolytes, particularly non-aqueous electrolytes for ZIBs, available in the literature. The use of alternative non-aqueous electrolytes is an appealing option because these electrolyte systems have the capability of providing higher operating voltages. In other words, ZIBs have a higher energy and power density. According to recent research, types of organic solvents in the electrolyte solution play a significant role in the transport of zinc ions between the electrodes. The electrolyte solution is separated into two parts: bulk electrolyte and solid electrolyte interphase (SEI). The SEI forms during initial charging/discharging cycles. The solution components decompose to form a passivating anode layer. Understanding the ionic transport and solvation environment in both the bulk solution and SEI is complicated and are still unable to reach a conclusion. This constrains the development of highly efficient ZIBs. In the present study, molecular dynamics simulation techniques are employed to investigate the ionic transport and solvation environment of zinc ions in bulk solution as well as at SEI for ZIBs. This interaction illustrates different types of organic solvents dependence, and the implications for SEI formation are discussed.

Solvent effects on ionic transport and solvation environment for zinc-ion batteries

ACS Spring 2022

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