A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution

Summary of main observation and conclusion The mechanism for the production of acetic acid from ethanol and water mixture catalyzed by iridium catalyst has been theoretically investigated. The cooperation of the iridium center and bpyO ligand is highlighted, which plays an important role in the cata...

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Bibliographic Details
Published in:Chinese journal of chemistry 2019-09, Vol.37 (9), p.883-886
Main Authors: Yue, Xin, Li, Longfei, Li, Pengjie, Luo, Chenguang, Pu, Min, Yang, Zuoyin, Lei, Ming
Format: Article
Language:English
Subjects:
Acetic acid
Catalysis
Catalysts
Catalytic activity
Computer applications
Electronic structure
Energy
Ethanol
Iridium
Structural analysis
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Summary:Summary of main observation and conclusion The mechanism for the production of acetic acid from ethanol and water mixture catalyzed by iridium catalyst has been theoretically investigated. The cooperation of the iridium center and bpyO ligand is highlighted, which plays an important role in the catalytic activity. The hydrogen release from the iridium center is the rate‐determining step, with an energy barrier of 22.5 kcal/mol. The electronic structure analysis suggests electron‐donating substituents could decrease the energy barrier. A DFT study on the dehydrogenation of ethanol and water solution has been performed. The cooperation of the iridium center and bpyO ligand is highlighted, which plays an important role in the catalytic activity. The electronic structure analysis suggests electron‐donating substituents could decrease the energy barrier of the rate‐determining step.
ISSN:1001-604X
1614-7065
DOI:10.1002/cjoc.201900150