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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...
The inside cover picture shows the hydrogen transfer process of the production of acetic acid from ethanol and water mixture catalyzed by iridium catalyst owning bpyO ligand. A DFT mechanistic study indicates that the cooperation of the iridium center and bpyO ligand plays an important role in the catalytic activity, and that the hydrogen release process from the iridium center is the rate‐determining...
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