Gao Hongwei, He Hong, Yu Yunbo, Feng Qingcai
Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, 100085, China.
J Phys Chem B. 2005 Jul 14;109(27):13291-5. doi: 10.1021/jp050955+.
Molecular structure and vibrational frequencies of the novel surface enolic species intermediate on Ag/Al2O3 have been investigated by means of density functional theory (DFT) calculations and in situ infrared spectroscopy. The geometrical structures and vibrational frequencies were obtained at the B3P86 levels of DFT and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra are in good agreement with the experimental spectroscopic results. In addition, the adsorption energy of enolic species on the Ag/Al2O3 catalyst surface was also evaluated. The reaction mechanism from C2H5OH to enolic species on Ag/Al2O3 catalyst was proposed.
通过密度泛函理论（DFT）计算和原位红外光谱，研究了Ag/Al2O3上新型表面烯醇物种中间体的分子结构和振动频率。在DFT的B3P86水平上获得了几何结构和振动频率，并与相应的实验值进行了比较。理论计算表明，计算得到的红外光谱与实验光谱结果吻合良好。此外，还评估了烯醇物种在Ag/Al2O3催化剂表面的吸附能。提出了乙醇在Ag/Al2O3催化剂上生成烯醇物种的反应机理。
