The energetics of these steps are captured by density functional theory (DFT) calculations, which provide insights into the limiting potential (UL}) and overpotential (η). Catalysts that facilitate the direct coupling of two *O intermediates to form O2 (the lattice oxygen-mediated mechanism, LOM) exhibit enhanced activity by bypassing high-energy *OOH intermediates. Advancements in operando spectroscopy and computational modeling have further elucidated the electronic structure descriptors, such as the d-band center and Eg orbital occupancy, which correlate with catalytic activity and stability . Understanding and optimizing these mechanistic nuances remain pivotal for designing next-generation catalysts with superior OER performance.