A comparative DFT study of the structure and vibration spectra of the intermediate of the OCS heterogeneous reaction

详细信息    查看全文

• 作者：Hongwei Gao ; ^{gaohongw369@hotmail.com} ; Yue Yang ; Lekun Liu
• 关键词：Calculated vibration spectra ; HCO3&minus ; species ; Vibration frequency ; Vibration mode ; Density functional theory
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 出版时间：February, 2012
• 年：2012
• 卷：86
• 期：Complete
• 页码：115-119
• 全文大小：771 K

文摘

Density functional theory (DFT) calculations using the different functional of PBE1PBE, PBEPBE, LSDA, B3LYP, MPW1PW91, B3P86 and B3PW91 have been carried out to study the adsorption of HCO₃^{?/sup> species on the Al₂O₃ catalyst. The geometrical structures and vibration spectra were obtained using DFT and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra for PBE1PBE and MPW1PW91 method are in good agreement with the experimental spectroscopic results.}