DFT study of noble metal impurities of TiO2 ( 110 )
Date
2012-06
Authors
Mete, E.
Gülseren, O.
Ellialtıoğlu, Ş.
Editor(s)
Advisor
Supervisor
Co-Advisor
Co-Supervisor
Instructor
Source Title
European Physical Journal B: Condensed Matter and Complex Systems
Print ISSN
1434-6028
Electronic ISSN
Publisher
Springer Verlag
Volume
85
Issue
6
Pages
204-1 - 204-7
Language
English
Type
Journal Title
Journal ISSN
Volume Title
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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.