Theoretical and experiment studies on the adsorption of formate species on the surface of catalyst

Density functional theory (DFT) calculations and in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) were performed to study the formation and adsorption of formate species over the Cu–Al2O3 catalyst. The geometrical structures and vibration spectra of calculated models were obtained at the PBE1PBE level 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. The mechanism of the catalyst deactivation and regeneration was also discussed during the process of the removal of HCHO on the Cu–Al2O3 catalyst at the room temperature.