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 (Fe₁/N-C) catalyst is reported. The Fe₁/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 Fe₁/N-C. Moreover, the excellent performance of Fe₁/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.

具有优异性能的非贵金属非均相催化剂的设计对硝基芳烃的选择性加氢或加氢转化为胺具有卓越的性能，但具有挑战性。在此，报道了由氮掺杂碳（Fe ₁ / NC）催化剂担载的单原子Fe 。Fe ₁ / NC样品在不同温度下，对硝基苯的选择性加氢和转移加氢成苯胺显示出优异的性能。密度泛函理论（DFT）计算表明，较低温度下选择性加氢的优异催化活性可归因于Fe ₁ / NC对反应物和中间体的有效活化。而且，Fe ₁的优异性能用于选择性转移氢化的/ NC可以归因于升高的温度可以克服异丙醇脱氢的反应能垒。