DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst

Density functional theory (DFT) calculations have been carried out to study the formation of enolic species on Al2O3. The formation mechanisms of surface enolic species from ethanol on Al2O3 have been described in detail with particular emphasis on an analysis of the geometrical structure and simulant IR spectra. The results indicate that the calculated IR spectra are in agreement with the experimental data. In addition, the adsorption energy of enolic species on Al2O3 catalyst surface was also investigated.