DFT and DRIFTS study on the vibrational spectra of formate species adsorbed on the 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 MPW1PW91/SDD method are in good agreement with the experimental spectroscopic results.