DRIFTS investigation and DFT calculation of the adsorption of CO on Pt/TiO(2), Pt/CeO(2) and FeO(x)/Pt/CeO(2)

摘要

Molecular structures and vibrational spectra of the CO species adsorbed on the Pt/TiO(2), Pt/CeO(2) and FeO(x)/Pt/CeO(2) have been investigated by means of density functional theory (DFT) calculation and diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). The geometrical structures and vibrational frequencies were obtained at the MPW1 PW91/SDD level. Theoretical calculation shows that the calculated IR spectra were in good agreement with the experimental results. The calculated results clarify the assignment of the adsorbed CO species on the surface of PtITiO(2), Pt/CeO(2) and FeO(x)/Pt/CeO(2), (C) 2008 Elsevier B.V. All rights reserved.