DFT study of noble metal impurities on TiO_2(110)

TL;DR

This study uses density functional theory to investigate how noble metal impurities like Au and Pt affect the atomic and electronic structures of TiO_2(110), revealing potential for tunable photocatalytic activity.

Contribution

It provides a detailed theoretical analysis of impurity effects on TiO_2(110) surfaces, highlighting the potential for optimizing photocatalytic properties through controlled impurity addition.

Findings

Pt atom admixture enhances photocatalytic activity at low coverages

Surface free energy calculations identify thermodynamically stable impurity configurations

Au and Pt impurities alter electronic structures relevant to catalysis

Abstract

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.