A periodic DFT study on binding of Pd, Pt and Au on the anatase TiO_2 (001) surface and adsorption of CO on the TiO_2 surface-supported Pd, Pt and Au

摘要

Binding of Pd, Pt and Au on the anatase TiO_2 (001) surface and adsorption of CO on the TiO_2 (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 TiO_2 (001) surface are in order: Pt»Au≈Pd. The relative adsorption abilities of CO on the TiO_2 (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.