Diatomic Catalysts for Aqueous Zinc‐Iodine Batteries: Mechanistic Insights and Design Strategies

band width and enhances the metallic character of the catalyst, thus facilitating charge transfer between the catalysts and reaction intermediates. Additionally, the increased electron occupancy within the d-orbital of Zn elevates Zn's d-band center, thereby enhancing chemical interactions between MnZn-NC and I-based species. Furthermore, our mechanism demonstrates potential applicability to other Metal-Zn-NC DACs with spin-polarized atoms. Our work elucidates a clear mechanistic understanding of diatomic catalysts and provides new insights into catalyst design for AZIBs.