A Computational Review for Zinc Metal Anodes: Insights From Density Functional Theory and Molecular Dynamics Simulations for Aqueous Rechargeable Zinc‐Ion Batteries

ABSTRACT AZIBs are emerging as a promising energy storage system that offers intrinsic safety, low cost, and environmentally friendly, yet their practical implementation is still constrained by zinc metal anode instability arising from nonuniform Zn plating/stripping, dendrite formation, and water‐driven parasitic reactions (HER, corrosion, and passivation). This review addresses the gap between macroscopic electrochemical performance and the interfacial processes that govern failure by synthesizing recent computational studies focused on the Zn metal anode. This paper systematically examined and categorized modeling approaches, DFT, MD, and multiscale frameworks, as well as the specific degradation phenomena and mitigation strategies they address. Throughout current studies, consistent issues are identified, including surface adsorption and nucleation energetics that shape early‐stage deposition uniformity, facet and defect sensitivity that strongly influence Zn growth pathways and side‐reaction propensity, electrolyte design including additives and concentrated formulations that can regulate solvation structure and local water activity, and artificial interphases, coatings, dopants, and alloying strategies that can suppress parasitic chemistry while requiring transport‐aware design to avoid resistive passivation. At the same time, knowledge gaps remain in bridging atomic‐scale insights with device‐level performance, understanding long‐term cycling stability, and capturing the complex behavior of multi‐component electrolytes under realistic operating conditions. Future work should emphasize tighter experiment–theory feedback, standardized benchmarks, and robust multiscale workflows that connect atomistic descriptors to durability metrics, accelerating mechanism‐guided development of stable zinc metal anodes for high‐performance AZIBs.