Theoretical and experimental analysis on vibrational spectra of formate species adsorbed on Cu-Al2O3 catalyst

The formation and adsorption of formate species over Cu-Al2O3 catalyst at room temperature have been studied by means of in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and theory calculations. The geometrical structures and vibration spectra were obtained at the density function theory (DFT) and compared with the corresponding experimental values. Theoretical calculations show that the calculated IR spectra for DFT-PBE1PBE and DFT-MPW1PW91 method are in good agreement with the experimental spectroscopic results. The mechanism of the catalyst deactivation and regeneration was also discussed during the process of the removal of HCHO on Cu-Al2O3 catalyst at room temperature.