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题名: Bioinspired Design and Computational Prediction of Iron Complexes with Pendant Amines for the Production of Methanol from CO2 and H-2
作者: Chen, Xiangyang1, 2; Yang, Xinzheng1
刊名: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
发表日期: 2016-03-17
卷: 7, 期:6, 页:1035-1041
收录类别: SCI
英文摘要: Inspired by the active site structure of [FeFe]-hydrogenase, we built a series of iron dicarbonyl diphosphine complexes with pendant amines and predicted their potentials to catalyze the hydrogenation of CO2, to methanol using density functional theory. Among the proposed iron complexes, [((P2N2H)-N-tBu-H-tBu)FeH(CO)(2)(COOH)](+)(5(COOH)) is the most active one with a total free energy barrier of 23.7 kcal/mol. Such a low barrier indicates that 5(COOH) is a very promising low-cost catalyst for high-efficiency conversion of CO2, and H-2 to methanol under mild conditions. For comparison, we also examined Bullock's Cp iron diphosphine complex with pendant amines, [(p(2)(tBu)N(2)(tBu)H)FeHCpC5F4N](+) (5(Cp-C5F4N)), as a catalyst for hydrogenation of CO2, to methanol and obtained a total free energy barrier of 27.6 kcal/mol, which indicates that 5(Cp-C5F4N) could also catalyze the conversion of CO2, and H-2 to methanol but has a much lower efficiency than our newly designed iron complexes.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35934
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, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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