DFT study of noble metal impurities on TiO2(110)

被引：0
|
作者：
E. Mete
O. Gülseren
Ş. Ellialtıoğlu
机构：
[1] Balıkesir University,Department of Physics
[2] Bilkent University,Department of Physics
[3] Middle East Technical University,Department of Physics
来源：
The European Physical Journal B | 2012年 / 85卷
关键词：
Solid State and Materials;
D O I：
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中图分类号：
学科分类号：
摘要：
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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