Recent progress on mechanisms, principles, and strategies for high‐activity and high‐stability non‐PGM fuel cell catalyst design

Abstract The commercialization of a polymer membrane H₂–O₂ fuel cell and its widespread use call for the development of cost‐effective oxygen reduction reaction (ORR) nonplatinum group metal (NPGM) catalysts. Nevertheless, to meet the requests for the real‐world fuel cell application and replacing platinum catalysts, it still needs to address some challenges for NPGM catalysts regarding the sluggish ORR kinetics in the cathode and their poor durability in acidic environment. In response to these issues, numerous efforts have been made to study NPGM catalysts both theoretically and experimentally, developed these into the atomically dispersed coordinated metal–nitrogen–carbon (M–N–C) form over the past decades. In this review, we present a comprehensive summary of recent advancements on NPGM catalysts with high activity and durability. Catalyst design strategies in terms of optimizing active‐site density and enhancing catalyst stability against demetalization and carbon corrosion are highlighted. It is also emphasized the importance of understanding the mechanisms and principles behind those strategies through a combination of theoretical modeling and experimental work. Especially, further understanding the mechanisms related to the active‐site structure and the formation process of the single‐atom active site under pyrolysis conditions is critical for active‐site engineering. Optimizing the active‐site distance is the basic principle for improving catalyst activity through increasing the catalyst active‐site density. Theoretical studies for the catalyst deactivation mechanism and modeling stable active‐site structures provide both mechanisms and principles to improve the NPGM catalyst durability. Finally, currently remained challenges and perspectives in the future on designing high‐performance atomically dispersed NPGM catalysts toward fuel cell application are discussed.