Eur. Phys. J. B (2012) 85: 204
https://doi.org/10.1140/epjb/e2012-21039-x

Regular Article

DFT study of noble metal impurities on TiO₂(110)

¹ Department of Physics, Balıkesir University, 10145 Balıkesir, Turkey
² Department of Physics, Bilkent University, 06800 Ankara, Turkey
³ Department of Physics, Middle East Technical University, 06800 Ankara, Turkey

^a e-mail: emete@balikesir.edu.tr

Received: 16 December 2011
Received in final form: 20 February 2012
Published online: 20 June 2012

Abstract

Atomic and electronic structures of TiO₂(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory calculations using the projector augmented wave approach within the plane wave method. Relative thermodynamic stabilities of such phases have been discussed by means of their surface free energies. Our results suggest that tunable photocatalytic activity can be achieved on Pt atom admixed rutile (110) surface at low coverages.