DFT study of noble metal impurities on TiO_2(110)

Details DFT study of noble metal impurities on TiO_2(110) DFT study of noble metal impurities on TiO_2(110)

2011-09-14

arxiv.org/abs/1109.3029v1

Physics

Condensed Matter

Strongly Correlated Electrons

15 pages, 4 F{\i}gures

Scientific paper

Atomic and electronic structures of TiO_2(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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