Unexpected role of two ortho-OH groups for the hydrogenation of CO2 to methanol catalyzed by Fe bipyridinol complexes

Xiuli Yan,Yongjing Hao,Zheng Zhu,Tao Chang,Xinzheng Yang

Molecular Catalysis（2022）

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摘要

•Density functional theory study of hydrogenation of CO2 to methanol catalyzed by iron bipyridinol complexes.•An unexpected three-site metal-ligand cooperation (MLC) mechanism for the breaking of C–O and O–H bonds and the formation of O–H…O hydrogen bonds.•The essential role of the bipyridinol ligand with hydroxyl groups for hydrogenation reactions.

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关键词

Carbon dioxide,Catalyst design,Density functional theory,Reaction mechanism

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