Material design and mechanism study for zinc ion batteries: Applications of density functional theory calculations and molecular dynamic simulations

Zinc ion batteries (ZIBs) are promising candidates for rechargeable energy storage devices due to their high energy density, high safety, and low cost. The theoretical calculation study has substantially helped the understanding of the intrinsic properties of battery materials and the electrochemical reaction mechanism, which are essential for developing the next generation of high-performance battery systems. In this review, we summarized the use of density functional theory (DFT) calculations and molecular dynamic (MD) simulations in the area of ZIBs, including how to utilize computational chemistry to analyze the ion migration path, evaluate battery performance, and search for material features. Together with a theoretical study, we arrived at a result and recommended future paths for the cathode, anode, electrolyte, and additive development in ZIBs. Specifically, contents are the following: anode engineering, additive selection, electrolyte screening, underpotential deposition (UPD), and the development of cathode varieties (such as halogen, V-based, organic, and Mn-based cathodes). We discussed the advantages and disadvantages of computational chemistry, demonstrating its uses in ZIBs research and highlighting its prospective contributions to the materials sciences and ZIBs development. This account promotes future efforts toward developing theoretical and experimental studies of ZIBs and related material science in rechargeable energy storage applications.