Rational Design of Organic Electrocatalysts for Hydrogen and Oxygen Electrocatalytic Applications

Abstract Efficient electrocatalysts are pivotal for advancing green energy conversion technologies. Organic electrocatalysts, as cost‐effective alternatives to noble‐metal benchmarks, have garnered attention. However, the understanding of the relationships between their properties and electrocatalytic activities remains ambiguous. Plenty of research articles regarding low‐cost organic electrocatalysts started to gain momentum in 2010 and have been flourishing recently though, a review article for both entry‐level and experienced researchers in this field is still lacking. This review underscores the urgent need to elucidate the structure–activity relationship and design suitable electrode structures, leveraging the unique features of organic electrocatalysts like controllability and compatibility for real‐world applications. Organic electrocatalysts are classified into four groups: small molecules, oligomers, polymers, and frameworks, with specific structural and physicochemical properties serving as activity indicators. To unlock the full potential of organic electrocatalysts, five strategies are discussed: integrated structures, surface property modulation, membrane technologies, electrolyte affinity regulation, and addition of anticorrosion species, all aimed at enhancing charge efficiency, mass transfer, and long‐term stability during electrocatalytic reactions. The review offers a comprehensive overview of the current state of organic electrocatalysts and their practical applications, bridging the understanding gap and paving the way for future developments of more efficient green energy conversion technologies.