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DFT study of noble metal impurities on TiO2(110)

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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.

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Authors and Affiliations

  1. Department of Physics, Balıkesir University, 10145, Balıkesir, Turkey

    E. Mete

  2. Department of Physics, Bilkent University, 06800, Ankara, Turkey

    O. Gülseren

  3. Department of Physics, Middle East Technical University, 06800, Ankara, Turkey

    Ş. Ellialtıoğlu

Authors
  1. E. Mete
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  2. O. Gülseren
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  3. Ş. Ellialtıoğlu
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Correspondence to E. Mete.

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Mete, E., Gülseren, O. & Ellialtıoğlu, Ş. DFT study of noble metal impurities on TiO2(110). Eur. Phys. J. B 85, 204 (2012). https://doi.org/10.1140/epjb/e2012-21039-x

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