Mechanism of visible-light photocatalysis in nitrogen-doped TiO2

Abstract

The mechanism behind the visible-light absorption in N-doped titania is resolved through first-principles calculations of the formation energies and excitation energies of the relevant N-related defects in anatase and rutile TiO2. The results indicate that substitutional NO is the source of the visible-light absorption through the photo-excitation of a localized electron from the NO- to the extended conduction-band states. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.