Main Descriptors To Correlate Structures with the Performances of Electrocatalysts

Abstract Traditional trial and error approaches to search for hydrogen/oxygen redox catalysts with high activity and stability are typically tedious and inefficient. There is an urgent need to identify the most important parameters that determine the catalytic performance and so enable the development of design strategies for catalysts. In the past decades, several descriptors have been developed to unravel structure–performance relationships. This Minireview summarizes reactivity descriptors in electrocatalysis including adsorption energy descriptors involving reaction intermediates, electronic descriptors represented by a d‐band center, structural descriptors, and universal descriptors, and discusses their merits/limitations. Understanding the trends in electrocatalytic performance and predicting promising catalytic materials using reactivity descriptors should enable the rational construction of catalysts. Artificial intelligence and machine learning have also been adopted to discover new and advanced descriptors. Finally, linear scaling relationships are analyzed and several strategies proposed to circumvent the established scaling relationships and overcome the constraints imposed on the catalytic performance.