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,whi...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.展开更多
A microporous supramolecular framework with high water and thermal stability can selectively absorb water molecules over methanol or ethanol due to the suitable channels.The model separation test on columns shows that...A microporous supramolecular framework with high water and thermal stability can selectively absorb water molecules over methanol or ethanol due to the suitable channels.The model separation test on columns shows that an ultra-pure ethanol(99.9%)can be obtained from the mixture of ethanol/water(95:5).Additionally,after refluxing the desolvated sample in 95%ethanol at 60℃for 5 h,the purity of ethanol rises up to 97.43%,which is obviously higher than 96.56%for 4 A molecular sieves.展开更多
基金This work is supported by the National Natural Science Foundation of China (No. 21672018)the Fundamental Research Funds for the Central Universities (No. XK1802-6). We thank the National Supercomputing Center in Tianjin (TianHe-1) for providing part of the computational sources.
文摘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.
基金support from the National Key Research and Development Program of China(No.2017YFA0700102)the National Natural Science Foundation of China(Nos.21871266 and 21731006)+1 种基金the Key Research Program of Frontier Science CAS(No.QYZDY-SSW-SLH025)Youth Innovation Promotion Association CAS.
文摘A microporous supramolecular framework with high water and thermal stability can selectively absorb water molecules over methanol or ethanol due to the suitable channels.The model separation test on columns shows that an ultra-pure ethanol(99.9%)can be obtained from the mixture of ethanol/water(95:5).Additionally,after refluxing the desolvated sample in 95%ethanol at 60℃for 5 h,the purity of ethanol rises up to 97.43%,which is obviously higher than 96.56%for 4 A molecular sieves.
