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题名: Theoretical study of the mechanism of ruthenium catalyzed dehydrogenation of methanol-water mixture to H-2 and CO2
作者: Jing, Yuanyuan1; Chen, Xiangyang1, 2; Yang, Xinzheng1
关键词: Reaction mechanism ; Dehydrogenation ; Methanol ; Ruthenium ; Solvent effect
刊名: JOURNAL OF ORGANOMETALLIC CHEMISTRY
发表日期: 2016-10-01
卷: 820, 页:55-61
收录类别: SCI
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.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35379
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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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
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