Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations
Joint Authors
Lin, Syuan-Wei
Lin, Yu-Siang
Wu, Hsuan-Chung
Source
International Journal of Photoenergy
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-7, 7 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-02-17
Country of Publication
Egypt
No. of Pages
7
Main Subjects
Abstract EN
We have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2 using first-principles calculations based on density functional theory, employing Hubbard U (8.47 eV) on-site correction.
The impurity formation energy, charge density, and electronic structure properties of TiO2 supercells containing substitutional nitrogen, interstitial nitrogen, or oxygen vacancies were evaluated to clarify the mechanisms under visible light.
According to the formation energy, a substitutional N atom is better formed than an interstitial N atom, and the formation of an oxygen vacancy in N-doped TiO2 is easier than that in pure TiO2.
The calculated results have shown that a significant band gap narrowing may only occur in heavy nitrogen doping.
With light nitrogen doping, the photocatalysis under visible light relies on N-isolated impurity states.
Oxygen vacancies existence in N-doped TiO2 can improve the photocatalysis in visible light because of a band gap narrowing and n-type donor states.
These findings provide a reasonable explanation of the mechanisms of visible light photocatalysis in N-doped TiO2.
American Psychological Association (APA)
Wu, Hsuan-Chung& Lin, Yu-Siang& Lin, Syuan-Wei. 2013. Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations. International Journal of Photoenergy،Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-460644
Modern Language Association (MLA)
Wu, Hsuan-Chung…[et al.]. Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations. International Journal of Photoenergy No. 2013 (2013), pp.1-7.
https://search.emarefa.net/detail/BIM-460644
American Medical Association (AMA)
Wu, Hsuan-Chung& Lin, Yu-Siang& Lin, Syuan-Wei. Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations. International Journal of Photoenergy. 2013. Vol. 2013, no. 2013, pp.1-7.
https://search.emarefa.net/detail/BIM-460644
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-460644