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Catalysts 2017, 7(1), 5; doi:10.3390/catal7010005

Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study

1
Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
2
Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
3
College of Chemistry, Chemical Engineering and Material, Handan Key Laboratory of Organic Small Molecule Materials, Handan University, Handan 056005, China
*
Authors to whom correspondence should be addressed.
Academic Editors: Albert Demonceau, Ileana Dragutan and Valerian Dragutan
Received: 23 September 2016 / Revised: 15 December 2016 / Accepted: 21 December 2016 / Published: 27 December 2016
(This article belongs to the Special Issue Ruthenium Catalysts)
View Full-Text   |   Download PDF [2543 KB, uploaded 27 December 2016]   |  

Abstract

The reaction mechanisms for the reduction of carbon dioxide to formaldehyde catalyzed by bis(tricyclopentylphosphine) metal complexes, [RuH2(H2)(PCyp3)2] (1Ru), [FeH2(H2)(PCyp3)2] (1Fe) and [OsH4(PCyp3)2] (1Os), were studied computationally by using the density functional theory (DFT). 1Ru is a recently reported highly efficient catalyst for this reaction. 1Fe and 1Os are two analogues of 1Ru with the Ru atom replaced by Fe and Os, respectively. The total free energy barriers of the reactions catalyzed by 1Ru, 1Fe and 1Os are 24.2, 24.0 and 29.0 kcal/mol, respectively. With a barrier close to the experimentally observed Ru complex, the newly proposed iron complex is a potential low-cost catalyst for the reduction of carbon dioxide to formaldehyde under mild conditions. The electronic structures of intermediates and transition states in these reactions were analyzed by using the natural bond orbital theory. View Full-Text
Keywords: reaction mechanism; carbon dioxide; formaldehyde; homogeneous catalysis; ruthenium; iron; osmium reaction mechanism; carbon dioxide; formaldehyde; homogeneous catalysis; ruthenium; iron; osmium
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Dong, C.; Ji, M.; Yang, X.; Yao, J.; Chen, H. Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study. Catalysts 2017, 7, 5.

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