Digital Descriptors in Predicting Catalysis Reaction Efficiency and Selectivity

Accurately controlling the interactions and dynamic changes between multiple active sites (e.g., metals, vacancies, and lone pairs of heteroatoms) to achieve efficient catalytic performance is a key issue and challenge in the design of complex catalytic reactions involving 2D metal-supported catalysts, metal-zeolites, metal–organic catalysts, and metalloenzymes. With the aid of machine learning (ML), descriptors play a central role in optimizing the electrochemical performance of catalysts, elucidating the essence of catalytic activity, and predicting more efficient catalysts, thereby avoiding time-consuming trial-and-error processes. Three kinds of descriptors─active center descriptors, interfacial descriptors, and reaction pathway descriptors─are crucial for understanding and designing metal-supported catalysts. Specifically, vacancies, as active sites, synergize with metals to significantly promote the reduction reactions of energy-relevant small molecules. By combining some physical descriptors, interpretable descriptors can be constructed to evaluate catalytic performance. Future development of descriptors and ML models faces the challenge of constructing descriptors for vacancies in multicatalysis systems to rationally design the activity, selectivity, and stability of catalysts. Utilization of generative artificial intelligence and multimodal ML to automatically extract descriptors would accelerate the exploration of dynamic reaction mechanisms. The transferable descriptors from metal-supported catalysts to artificial metalloenzymes provide innovative solutions for energy conversion and environmental protection.