Computational Design of 2D Materials for Zinc‐Ion Batteries Using Density Functional Theory Calculations

Abstract Zinc‐ion batteries (ZIBs) are emerging as promising energy storage systems due to their high theoretical capacity, environmental friendliness, and cost‐effectiveness. However, ZIBs face serious challenges including dendrite growth, limited energy density, and cycling stability issues. 2D materials have garnered significant interest as electrode materials in ZIBs due to their potential for defect engineering, heterostructure formation, and interlayer modifications. Density functional theory (DFT) calculations have played a pivotal role in understanding the inherent properties of these materials and their electrochemical reaction mechanisms. This review systematically examines the computational design of various 2D materials for ZIB electrode applications, focusing on ion transport kinetics, adsorption mechanisms, electronic band structures, density of states, charge distributions, and migration barriers through first‐principles calculations. This review demonstrates how DFT‐guided design strategies can optimize electrode performance and concludes by discussing the future direction for advancing both theoretical and experimental research in ZIBs.