<p>Dopant positioning within metal oxide lattices has a significant influence on catalytic performance, yet it remains underexplored in many transition metal-doped systems. Using density functional theory (DFT) calculations, this study demonstrates that cobalt (Co) and manganese (Mn) dopants preferentially integrate into the bulk of the ZnO lattice, thereby limiting their availability at active surface sites critical for efficient oxygen evolution and oxygen reduction reactions. The results also indicate that hydroxyl coordination effectively stabilizes these dopants at the surface, enhancing overall catalytic activity. These findings underscore the importance of tailoring dopant location to optimize reaction kinetics in electrocatalytic applications, laying the groundwork for experimental validation through in situ techniques such as X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS).</p> Graphical Abstract <p></p>