Single-atom Fe with Fe1N3 structure showing superior performances for both hydrogenation and transfer hydrogenation of nitrobenzene

The design of non-noble metal heterogeneous catalyst with superior performance for selective hydrogenation or transfer hydrogenation of nitroarenes to amines is significant but challenging. Herein, a single-atom Fe supported by nitrogen-doped carbon (Fe-1/N-C) catalyst is reported. The Fe-1/N-C sample shows superior performances for the selective hydrogenation and transfer hydrogenation of nitrobenzene to aniline at different temperatures. Density functional theory (DFT) calculations show that the superior catalytic activity for the selective hydrogenation at lower temperatures could be attributed to the effective activation of the reactant and intermediates by the Fe-1/N-C. Moreover, the excellent performance of Fe-1/N-C for the selective transfer hydrogenation could be attributed to that the reaction energy barrier for dehydrogenation of isopropanol can be overcome by elevated temperatures.

Automated summary

The study reported a single-atom Fe supported by nitrogen-doped carbon catalyst, which exhibited superior performance in selective hydrogenation and selective transfer hydrogenation of nitroarenes to amines. Density functional theory calculations revealed that Fe-1/N-C showed superior catalytic activity for selective hydrogenation at lower temperatures, and excellent performance for selective transfer hydrogenation at elevated temperatures.