First-Principle Study of Electronic Structure and Enhanced Visible-Light Photocatalytic Activity of Anatase TiO₂ through C and F Codoping

Abstract:

The large intrinsic band gap in TiO₂ has hindered severely its potential application for visible-light irradiation, while anion doping has led to decreases in visible-light photocatalytic activity in spite of narrowing the host band gap. In this study, we have used cation-passivated codoping of (C, F), (C, 2F) and (2C, F) to modify the band edges of anatase TiO₂ to extend absorption to longer visible-light wavelegenths using the density functional theory based on GGA + U method. The results indicate that the codoping of C/F=1/1 cases have much more efficient and stable photocatalyst than pristine one and the others, which narrow the band gaps and realize the visible-light response activities.

• Periodical: Advanced Materials Research (Volume 746)
• Pages: 400-405
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.746.400
• Online since: August 2013
• Authors: Zong Bao Li, Xia Wang
• Keywords: Anatase TiO₂, Co-Doping, First-Principle, Vl Photocatalyst

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