Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H-2 and CO2

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	Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H-2 and CO2
	Jing, Yuanyuan 1; Chen, Xiangyang 1,2; Yang, Xinzheng 1
刊名	JOURNAL OF ORGANOMETALLIC CHEMISTRY
	2016-10-01
卷号	820 页码:55-61
关键词	Reaction mechanism Dehydrogenation Methanol Ruthenium Solvent effect
英文摘要	The mechanism for the dehydrogenation of methanol-water mixture catalyzed by [K (dme)(2)][RuH(-trop(2)dad)] was studied by using the density functional theory method. We found that the imidazole ring acts as a "hydrogen reservoir" by taking the hydrogen atoms from methanol and water and releasing CO2 and three hydrogen molecules. A direct hydride transfer route for the dehydrogenation of formic acid was revealed. Furthermore, we also investigated the solvent effect in the reaction and found that the solvent have significant influence on the structures and relative energies. (C) 2016 Elsevier B.V. All rights reserved.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35379]
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, Beijing Natl Lab Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Jing, Yuanyuan,Chen, Xiangyang,Yang, Xinzheng. Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H-2 and CO2[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY,2016,820:55-61.
APA	Jing, Yuanyuan,Chen, Xiangyang,&Yang, Xinzheng.(2016).Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H-2 and CO2.JOURNAL OF ORGANOMETALLIC CHEMISTRY,820,55-61.
MLA	Jing, Yuanyuan,et al."Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H-2 and CO2".JOURNAL OF ORGANOMETALLIC CHEMISTRY 820(2016):55-61.