Skip to main content

Incorporation of Nonmetal Impurities at the Anatase Surface

Author(s): Lee, Jun Hee; Hevia, Daniel Fernandez; Selloni, Annabella

To refer to this page use:
Abstract: We use first principles calculations to investigate the adsorption and incorporation of nonmetal impurities (N, C) at the anatase TiO2(001)-(1 x 4) reconstructed surface. We analyze in detail the influence of the surface structure and local strain on the impurity binding sites and incorporation pathways and identify important intermediates that facilitate impurity incorporation. We find various subsurface interstitial binding sites and corresponding surface ! subsurface penetration pathways on the reconstructed surface. This surface also favors the presence of subsurface oxygen vacancies, to which adsorbed species can migrate to form substitutional impurities. Most notably, we show that the nonexposed oxygen sites just below the surface have a key role in the incorporation of nitrogen and carbon in TiO2(001).
Publication Date: 2-Jan-2013
Citation: Lee, Jun Hee, Hevia, Daniel Fernandez, Selloni, Annabella. (2013). Incorporation of Nonmetal Impurities at the Anatase Surface. Physical Review Letters, 110 (1), 10.1103/PhysRevLett.110.016101
DOI: doi:10.1103/PhysRevLett.110.016101
ISSN: 0031-9007
EISSN: 1079-7114
Pages: 110, 016101-1 - 016101-5
Type of Material: Journal Article
Journal/Proceeding Title: Physical Review Letters
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.

Items in OAR@Princeton are protected by copyright, with all rights reserved, unless otherwise indicated.