A Computational Study on Iridium‐Catalyzed Production of Acetic Acid from Ethanol and Water Solution. Issue 9 (10th July 2019) - Yue, Xin
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. Abstract : 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.