Coordination Geometry Tuning in a Single‐Atom Nanozyme to Mimic Metalloenzymes with Nonplanar Active Site

hydration activity, attributed to increased Lewis acidity. Density functional theory (DFT) calculations reveal a pronounced Zn-OH affinity and localized electron accumulation at the distorted tetrahedral Zn site. These results demonstrate the critical role of precise geometric tuning in enhancing SAzyme efficacy and can be used to facilitate potential avenues for optimizing metal active centers in enzyme mimetics.