First principles study on the adsorption of Au dimer on metal-oxide surfaces: The implications for Au growing

Abstract The adsorption of Au dimer on MgO(100), CaO(100), BaO(100), TiO 2 (110) and YSZ(100) surfaces is comparatively studied using ab initio density functional theory calculations. It is found that Au dimer prefers upright adsorption on MgO(100), CaO(100), BaO(100) surfaces and parallel adsorption on TiO 2 (110) and YSZ(111) surfaces. According to the analysis of the metal-metal cohesive energy (E Au-Au ) and the metal-substrate adhesion energy (E Au-Support ), we find that Au adatoms prefer 2D cluster on BaO(100) and TiO 2 (110) surfaces and 3D cluster on MgO(100), CaO(100) and YSZ(111) surfaces. We also find a linear relationship between E Au-Support /E Au-Au and E b (binding energy of metal atom on the substrate). Furthermore, an interesting correlation between association energies and the amount of transferred charge is found. The findings may help to gain further insight into the structure-property correlation and provide valuable information on crucial parameters in catalyst design.