As a key bottleneck in proton exchange membrane water electrolysis (PEMWE) for hydrogen production, the acidic oxygen evolution reaction (AOER) poses significant challenges due to its harsh reaction environment and sluggish kinetics. Addressing this bottleneck relies heavily on advancing atomic-precision oxygen evolution materials (APOEM). Traditional empirical trial-and-error (ETAE) approaches, while laying foundational groundwork, are inefficient in navigating the vast compositional and structural space of APOEM. They often fail to precisely tailor active sites to achieve balanced activity, stability, and cost, which limits progress in overcoming the intrinsic limitations. APOEM, by contrast, enables atomic-level control over active site configuration, ligand environments, and electron structures. This precision is critical for optimizing the adsorption/desorption kinetics of reaction intermediates and mitigating catalyst dissolution under acidic conditions, thus addressing the shortcomings of ETAE-driven material development. This review systematically summarizes the synergistic effects of atomic-level engineering, mechanistic insights, and artificial intelligence (AI)-driven screening in enhancing APOEM performance. Subsequently, four atomic-scale engineering strategies, including single-atom/clusters, defects, interfaces, and strain, are systematically reviewed. Finally, this review explores how AI-driven intelligent manufacturing (ADIM) transforms APOEM development. ADIM integrates AI, machine learning, high-throughput computing, and automated synthesis. Unlike ETAE, which relies on manual experimentation and serendipity, ADIM accelerates the screening of APOEM candidates, predicts structure–property relationships, and optimizes atomic configurations at scale.

Atomically dispersed Fe–N–C catalysts with highly symmetric FeN₄ structures have emerged as promising candidates for the electrocatalytic oxygen reduction reaction (ORR) and related industrial applications, such as hydrogen fuel cells and zinc–air batteries. However, immobilizing active sites on commonly used carbon supports (e.g., XC-72, activated carbon, and carbon nanotubes) often leads to mass transfer limitations, resulting in reduced efficiency and increased costs. In this work, we achieve the in-situ formation of topological carbon defects around FeN₄ moieties via a multi-step carbonization strategy, yielding a topologically defective N-doped carbon (TDNC)@Fe₁ catalyst with a unique structural configuration. Benefiting from the robust coupling between atomically dispersed Fe–N₄ active sites and TDNC, the resultant TDNC@Fe₁ catalyst exhibits a remarkable half-wave potential of 0.901 V in 0.1 M KOH, outperforming commercial Pt/C (0.857 V) and most reported catalysts in the literature. Through a combination of advanced microstructural characterization techniques and density functional theory (DFT) calculations, we reveal that the symbiotic interaction between topological carbon defects and atomic Fe sites plays a crucial role in enhancing ORR activity and improving zinc–air battery performance.