Theoretical Insights into Aqueous Zinc Metal Batteries: Applications of Density Functional Theory and Molecular Dynamics Simulations in Electrolyte Design

Abstract The continuous depletion of fossil fuels and the strong desire to protect the world environment intensify the global demand to achieve sustainable and clean energy. The efficient application of the clean energy is highly dependent on rechargeable batteries. Aqueous zinc metal batteries (AZMBs), well leveraging safe, cost, and performance, emerge as a promising candidate for energy storage. However, AZMBs face many issues in practical applications. Electrolyte engineering is one of the possible solutions to these issues. Along with the intensive experiments, theoretical simulations are widely used to uncover the underlying mechanism in electrolyte engineering. The theoretical calculations used in AZMBs, especially focusing on those related to the bulk electrolyte and the electrode/electrolyte interface are summarized systematically here. The correlation between these calculations and experiment results is discussed at electronic and atomic levels. These calculations not only bridge the gap between theoretical calculations and practical battery performance but also provide potential directions for the electrolyte design in the future.