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Updated: Jun 16, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
On the mechanism of carbonyl hydrogenation catalyzed by iron catalyst
Honghong Zhang1, Dezhan Chen, Yuhua Zhang
1College of Chemistry, Chemical Engineering and Materials Science, Shandong Normal University, Jinan, 250014, PR China. zhanghong198329@163.com
Abstract:
Density functional theory calculations have been performed to investigate the detailed mechanism of the carbonyl hydrogenation catalyzed by the first well-defined bifunctional iron catalyst. The catalytic reaction proceeds by hydrogen transfer and dihydrogen activation. The hydrogen transfer reaction occurs via the bifunctional mechanism in which the two hydrogen atoms attached on the Fe and O of the catalyst are transferred to the oxygen and carbon atom of the carbonyl compound concertedly. Both the alcohol-mediated and nonalcohol-mediated dihydrogen activation processes are explored.
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