Shedding Light on the Role of Chemical Bond in Catalysis of Nitrogen Fixation

Abstract Ammonia (NH₃) and nitrates are essential for human society because of their widespread utilization for producing medicines, fibers, fertilizers, etc. In recent years, the development on nitrogen fixation under mild reaction conditions has attracted much attention. However, the very low conversion efficiency and ambiguous catalytic mechanism remain the major hurdles for the research of nitrogen fixation. This review aims to clarify the role of chemical bond in catalytic nitrogen fixation by summarizing and analyzing the recent development of nitrogen fixation research. In detail, the atomic‐scale mechanism of nitrogen fixation reaction, the various methods to improve the nitrogen fixation performance, and the computational investigation of nitrogen fixation are discussed, all from a chemical bond perspective. It is hoped that this review could trigger more profound pondering and deeper exploration in the field of catalytic nitrogen fixation.