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

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	Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study
	Dong, Chunhua 1,2,3; Ji, Mingsong 1; Yang, Xinzheng 1; Yao, Jiannian 2; Chen, Hui 2
刊名	CATALYSTS
	2017
卷号	7 期号:1
关键词	Reaction Mechanism Carbon Dioxide Formaldehyde Homogeneous Catalysis Ruthenium Iron Osmium
英文摘要	The reaction mechanisms for the reduction of carbon dioxide to formaldehyde catalyzed by bis(tricyclopentylphosphine) metal complexes, [RuH2(H-2)(PCyp(3))(2)] (1(Ru)), [FeH2(H-2)(PCyp(3))(2)] (1(Fe)) and [OsH4(PCyp(3))(2)] (1(Os)), were studied computationally by using the density functional theory (DFT). 1(Ru) is a recently reported highly efficient catalyst for this reaction. 1(Fe) and 1(Os) are two analogues of 1(Ru) with the Ru atom replaced by Fe and Os, respectively. The total free energy barriers of the reactions catalyzed by 1(Ru), 1(Fe) and 1(Os) 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.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/38197]
专题	化学研究所_分子动态与稳态结构实验室
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, CAS Key Lab Photochem, Beijing 100190, Peoples R China 3.Handan Univ, Handan Key Lab Organ Small Mol Mat, Coll Chem Chem Engn & Mat, Handan 056005, Peoples R China
推荐引用方式 GB/T 7714	Dong, Chunhua,Ji, Mingsong,Yang, Xinzheng,et al. Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study[J]. CATALYSTS,2017,7(1).
APA	Dong, Chunhua,Ji, Mingsong,Yang, Xinzheng,Yao, Jiannian,&Chen, Hui.(2017).Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study.CATALYSTS,7(1).
MLA	Dong, Chunhua,et al."Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study".CATALYSTS 7.1(2017).