Advancing electrocatalytic reactions through mapping key intermediates to active sites via descriptors.

Abstract

Descriptors play a crucial role in electrocatalysis as they can provide valuable insights into the electrochemical performance of energy conversion and storage processes. They allow for the understanding of different catalytic activities and enable the prediction of better catalysts without relying on the time-consuming trial-and-error approaches. Hence, this comprehensive review focuses on highlighting the significant advancements in commonly used descriptors for critical electrocatalytic reactions. First, the fundamental reaction processes and key intermediates involved in several electrocatalytic reactions are summarized. Subsequently, three types of descriptors are classified and introduced based on different reactions and catalysts. These include d-band center descriptors, readily accessible intrinsic property descriptors, and spin-related descriptors, all of which contribute to a profound understanding of catalytic behavior. Furthermore, multi-type descriptors that collectively determine the catalytic performance are also summarized. Finally, we discuss the future of descriptors, envisioning their potential to integrate multiple factors, broaden application scopes, and synergize with artificial intelligence for more efficient catalyst design and discovery.