Binding of Pd, Pt and Au on the anatase TiO2 (001) surface and adsorption of CO on the TiO2 (001)-supported Pd, Pt and Au were studied by means of periodic density functional theory calculations. The relative binding abilities of Pd, Pt and Au on the anatase TiO2 (001) surface are in order: Pt >> Au approximate to Pd. The relative adsorption abilities of CO on the TiO2 (001)-supported Pd, Pt and Au for the surface coverage equal to 0.5 ML are in order: Pt > Au > Pd of which adsorption energies are -15.98, -12.97 and -3.53 kcal/mol, respectively. (C) 2011 Elsevier B. V. All rights reserved.