Mechanism and Kinetics Guided Design of Catalysts for Functionalized Nitroarenes Hydrogenation

Abstract Selective hydrogenation of functionalized nitroarenes to anilines employed with heterogeneous catalysts is a significant process and widely applied in chemical industry. However, designing high‐performance catalysts for these processes remains challenging. Recently, notable advancements have been achieved in synthesis methodologies, characterization techniques, and theoretical calculations, offering opportunities to gain insights into mechanisms. This review summarizes the recent progress in understanding the mechanistic aspects of selective hydrogenation catalysis for functionalized nitroarenes. We initiate by delving into the structure‐performance relationship, with the aim of providing a comprehensive understanding of mechanistic and kinetic details in the selective hydrogenation of functionalized nitroarenes. Subsequently, we introduce various strategies for designing high‐performance catalysts, categorizing them into three key aspects: isolating active sites, synergizing active sites and regulating local environments of active sites. Finally, we conclude with a concise overview of the current state of this field and provide a forward‐looking perspective for future studies, emphasizing the high‐performance design and manipulation of catalysts to achieve precise control over selectivity towards target products.