Electrochemical water splitting has emerged as a pivotal technology for green hydrogen production, offering a viable pathway toward a sustainable energy future. Among various electrolysis systems, Anion exchange membrane water electrolysis is particularly noteworthy as a cost-effective solution capable of operating under the fluctuating power inputs typical of renewable energy sources. However, the overall efficiency of water splitting is fundamentally limited by the oxygen evolution reaction, which exhibits sluggish kinetics compared to the hydrogen evolution reaction. While IrO₂ and RuO₂ serve as current benchmarks, their scarcity and high cost necessitate the development of earth-abundant alternatives. This review provides a comprehensive overview of fundamental OER mechanisms including the adsorbate evolution mechanism, lattice oxygen mechanism, and oxide path mechanism while highlighting how new pathways can circumvent traditional scaling relations. We discuss recent advancements in transition metal-based electrocatalysts, encompassing oxides, hydroxides, chalcogenides, phosphides, nitrides, and carbides, with a focus on innovative design strategies such as defect engineering, heteroatom doping, and heterostructure construction. This paper concludes by addressing current challenges and offering perspectives on future directions for the development of highly efficient and economically viable oxygen evolution electrocatalysts for large-scale applications.

As the recent climate problems are getting worse year after year, the demands for clean energy materials have highly increased in modern society. However, the candidate material classes for clean energy expand rapidly and the outcomes are too complex to be interpreted at laboratory scale (e.g., multicomponent materials). In order to overcome these issues, the firstprinciples calculations are becoming attractive in the field of material science. The calculations can be performed rapidly using virtual environments without physical limitations in a vast candidate pool, and theory can address the origin of activity through the calculations of electronic structure of materials, even if the structure of material is too complex. Therefore, in terms of the latest trends, we report academic progress related to the first-principles calculations for design of efficient electrocatalysts. The basic background for theory and specific research examples are reported together with the perspective on the design of novel materials using first-principles calculations.