Advancements in dinitrogen activation for catalytic breakthroughs

Abstract

Activation and catalytic transformation of dinitrogen (N₂) remains a grand challenge at the intersection of global food security, sustainable energy, and chemical manufacturing. The remarkable strength of the NN bond poses formidable thermodynamic and kinetic barriers, driving reliance on the century-old Haber–Bosch process-an energy-intensive route that consumes substantial fossil fuels. Recent advances underscore a growing shift toward alternative strategies, including biological and enzymatic pathways inspired by nitrogenase, homogeneous catalysis through transition-metal complexes, plasma-assisted reactions leveraging high-energy species, and diverse electrochemical or thermo-electrochemical methods integrating renewable power. Key breakthroughs in catalyst design, from metal nitrides and single-atom catalysts to next-generation perovskite oxides, highlight the importance of targeted bond weakening, electron back-donation, and multi-electron/proton transfer steps. Concurrently, mechanistic insights gleaned from in situ spectroscopy, density functional theory, and machine learning-guided screening are refining our understanding of molecular orbital interactions and reaction intermediates. Looking ahead, the N₂ activation field seeks to unite high efficiency with lower energy footprints by tailoring catalysts for mild conditions, exploring hydrogen sources beyond conventional H₂, and adopting process intensification strategies to curb carbon emissions. By bridging fundamental discoveries with scalable engineering, future research should aim to deliver cost-effective, low-carbon nitrogen fixation, reshaping the global nitrogen economy and paving the way toward sustainable ammonia production and novel nitrogen-based chemicals.