Nature of visible-light responsive fluorinated titanium dioxides

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Author(s)
Wang, Yun
Zhang, Haimin
Liu, Porun
Sun, Tao
Li, Yibing
Yang, Huagui
Yao, Xiangdong
Zhao, Huijun
Year published
2013
Metadata
Show full item recordAbstract
The origin of the visible-light activity of fluorinated TiO2 has been systematically investigated via comprehensive theoretical studies. The 3-coordinated surface F atoms with higher 1s binding energy are identified to be the origin of the visible light activity of the fluorinated TiO2 by systematically analysing 1s core-level shifts of various types of F atoms in fluorinated TiO2. Further analysing the electronic structures of the fluorinated TiO2 using semi-local density functional theory and non-local hybrid density functional theory calculations demonstrates that the introduction of the 3-coordinated surface F atoms leads ...
View more >The origin of the visible-light activity of fluorinated TiO2 has been systematically investigated via comprehensive theoretical studies. The 3-coordinated surface F atoms with higher 1s binding energy are identified to be the origin of the visible light activity of the fluorinated TiO2 by systematically analysing 1s core-level shifts of various types of F atoms in fluorinated TiO2. Further analysing the electronic structures of the fluorinated TiO2 using semi-local density functional theory and non-local hybrid density functional theory calculations demonstrates that the introduction of the 3-coordinated surface F atoms leads to the formation of Ti3+ ions in the sub-surface, which is the cause for the bandgap shrinking, increasing the visible-light activity. The results also reveal that the presence of 3-coordinated surface F atoms strengthens the adsorption of hydroxyl groups in their vicinity to enhance the photocatalytic activity. The findings of this work address a long-standing scientific question, providing useful guidance for the design and development of high performance VL photocatalysts.
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View more >The origin of the visible-light activity of fluorinated TiO2 has been systematically investigated via comprehensive theoretical studies. The 3-coordinated surface F atoms with higher 1s binding energy are identified to be the origin of the visible light activity of the fluorinated TiO2 by systematically analysing 1s core-level shifts of various types of F atoms in fluorinated TiO2. Further analysing the electronic structures of the fluorinated TiO2 using semi-local density functional theory and non-local hybrid density functional theory calculations demonstrates that the introduction of the 3-coordinated surface F atoms leads to the formation of Ti3+ ions in the sub-surface, which is the cause for the bandgap shrinking, increasing the visible-light activity. The results also reveal that the presence of 3-coordinated surface F atoms strengthens the adsorption of hydroxyl groups in their vicinity to enhance the photocatalytic activity. The findings of this work address a long-standing scientific question, providing useful guidance for the design and development of high performance VL photocatalysts.
View less >
Journal Title
Journal of Materials Chemistry A
Volume
1
Copyright Statement
© 2013 Royal Society of Chemistry. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal website for access to the definitive, published version.
Subject
Solid state chemistry
Macromolecular and materials chemistry
Materials engineering
Chemical engineering