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Fe+3-doped TiO2: A combined experimental and computational approach to the evaluation of visible light activity

Paper ID Volume ID Publish Year Pages File Format Full-Text
47199 46463 2010 9 PDF Available
Title
Fe+3-doped TiO2: A combined experimental and computational approach to the evaluation of visible light activity
Abstract

The visible light activity of TiO2 particles was improved by Fe3+-doping. In order to characterize and describe the effect of Fe3+-doping on the electronic and structural properties of TiO2, a combination of experimental structural methods and density functional theory (DFT) calculations was used. A series of Fe3+-doped photocatalysts with different Fe3+ contents were prepared by an incipient wet impregnation method, in order to prevent penetration of the dopant cations into the bulk of TiO2. An obvious decrease in the band-gap and a red shift of the absorption threshold were observed by UV-DRS. The Fe3+-doped photocatalysts were characterized by FT-IR, XRD, Raman and XPS. The morphological structure of the photocatalysts was examined by SEM. Energy-dispersive X-ray analysis (EDX) in the SEM was also taken for the chemical analysis of the doped samples. The results indicate substitutional Fe3+-doping of TiO2. In the computational part of the study, a neutral, stoichiometric cluster Ti3O8H4 cut from the anatase bulk structure and three new models for the substitutional Fe3+-doped TiO2 were developed. The DFT calculations were carried out by the hybrid B3LYP functional, by using double-zeta, LanL2DZ basis set. A higher photocatalytic activity for the degradation of 4-nitrophenol was obtained for the Fe3+-doped TiO2 compared to the undoped TiO2. The results of the DFT calculations indicate that the origin of the visible light activity of the Fe3+-doped TiO2 is due to the introduction of additional electronic states within the band-gap.

Keywords
TiO2; DFT calculations; Fe3+-doping; 4-Nitrophenol; Heterogeneous photocatalysis
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Fe+3-doped TiO2: A combined experimental and computational approach to the evaluation of visible light activity
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis B: Environmental - Volume 99, Issues 3–4, 9 September 2010, Pages 469–477
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us