A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO2 (0 0 1) surface and adsorption of CO on the TiO2 surface-supported Pd, Pt and Au

Binding of Pd, Pt and Au on the anatase TiO2 (0 0 1) surface and adsorption of CO on the TiO2 (0 0 1)-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 (0 0 1) surface are in order: Pt ≫ Au ≈ Pd. The relative adsorption abilities of CO on the TiO2 (0 0 1)-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.