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

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− 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.

Graphical abstractOptimized structure of the intermediate of the OCS heterogeneous reaction.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► In this study we investigated the molecular structure and vibration spectra of the intermediate of the OCS heterogeneous reaction by DFT. ► We conclude that PBE1PBE and MPW1PW91 are good for predicting the structures and vibration spectra of the intermediate of the OCS heterogeneous reaction. ► The calculated results are in good agreement with the experimental values.