H-2 adsorption and dissociation on PdO(101) films supported on rutile TiO2 (110) facet: elucidating the support effect by DFT calculations

摘要

To explore metal oxide-support interactions and their effect, H-2 adsorption and dissociation on PdO(101)/TiO2 (110) films with different film thicknesses, in comparison with that on pure PdO(101) surface without TiO2 (110) support, were studied by density functional theory calculation. A monolayer PdO(101) film supported on TiO2 facet shows different properties to a pure PdO(101) surface. On the monolayer PdO(101)/TiO2(110) film, TiO2 support leads to stronger molecular adsorption of H-2 on coordinatively unsaturated Pd top sites than that on a pure PdO surface. H-2 dissociation with the formation of OH was preferred thermodynamically but slightly unfavorable kinetically on the monolayer PdO film due to the TiO2 support effect.