DRIFTS investigation and DFT calculation of the adsorption of CO on Pt/TiO2, Pt/CeO2 and FeOx/Pt/CeO2.
Molecular structures and vibrational spectra of the CO species adsorbed on the Pt/TiO2, Pt/CeO2 and FeOx/Pt/CeO2 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 MPW1PW91/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 Pt/TiO2, Pt/CeO2 and FeOx/Pt/CeO2.
Gao
Hongwei
H
Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, 18 Shuangqing Road, Haidian District, Beijing 100085, China.
Xu
Wenqing
W
He
Hong
H
Shi
Xiaoyan
X
Zhang
Xiuli
X
Tanaka
Ken-ichi
K
D000327:Adsorption; D002248:Carbon Monoxide / Q000737:chemistry; D002563:Cerium / Q000737:chemistry*; D002621:Chemistry / Q000379:methods; D004563:Electrochemistry; D005290:Ferric Compounds / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D010984:Platinum / Q000737:chemistry*; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D014025:Titanium / Q000737:chemistry*
D005290:Ferric Compounds; C009495:titanium dioxide; C000499:ferric oxide; D002563:Cerium; D010984:Platinum; C030583:ceric oxide; D002248:Carbon Monoxide; D014025:Titanium