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Lookup NU author(s): Dr James DawsonORCiD
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© 2015 American Chemical Society.Nitrogen doped anatase TiO2 is studied using hybrid density functional theory (DFT) calculations. It is shown that under typical experimental conditions nitrogen prefers to substitute at a Ti-site and bond to two or three neighboring oxygen ions, forming nitrite or nitrate molecules. This leaves one Ti-vacancy and under-coordinated oxygen ions that produce a large electron density of states at the valence band edge, with localized characters slightly extending into the pristine TiO2 band gap, due to an altered local electrostatic potential and orbital interactions. We suggest that this large electronic density of states at the valence band edge is responsible for the enhanced subgap tail absorption observed in N-doped anatase TiO2 and hence the visible-light photocatalytic activity.
Author(s): Chen H, Dawson JA
Publication type: Article
Publication status: Published
Journal: Journal of Physical Chemistry C
Year: 2015
Volume: 119
Issue: 28
Pages: 15890-15895
Print publication date: 16/07/2015
Online publication date: 06/07/2015
Acceptance date: 17/06/2015
ISSN (print): 1932-7447
ISSN (electronic): 1932-7455
Publisher: American Chemical Society
URL: https://doi.org/10.1021/acs.jpcc.5b03587
DOI: 10.1021/acs.jpcc.5b03587
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