Identificador persistente para citar o vincular este elemento: http://hdl.handle.net/10553/73182
Título: Incorporation of nonmetal impurities at the anatase TiO2(001)- (1×4) surface
Autores/as: Lee, Jun Hee
Fernandez Hevia, Daniel
Selloni, Annabella
Clasificación UNESCO: 2307 Química física
Palabras clave: Visible-Light Photocatalysis
Titanium-Dioxide
Tio2 Photocatalysis
Doped Tio2
Science
Fecha de publicación: 2013
Publicación seriada: Physical Review Letters 
Resumen: 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).
URI: http://hdl.handle.net/10553/73182
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.110.016101
Source: Physical Review Letters [ISSN 0031-9007], v. 110 (1), (Enero 2013)
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