[14p-316-1~16] 6.5 Surface Physics, Vacuum

△ [14p-316-2] DFT calculations of Au atom adsorption onto anatase TiO₂ (112) surface

〇Kohei Tada¹, Hiroaki Koga², Akihide Hayashi³, Mitsutaka Okumura^2,3, Shingo Tanaka¹ (1.AIST, 2.ESICB, 3.Osaka Univ.)

Keywords:Au catalyst, TiO2 surface, DFT

The selectivity of Au/TiO₂ catalyst for propylene oxidation depends on the crystal phase of TiO₂. It is assumed that the difference on the selectivity of Au/TiO₂ originates difference of the Au/TiO₂ interface structures. However, there is no theoretical study for Au(111)/anatase TiO₂(112) interface which is one of observed surfaces of Au/TiO₂. In order to investigate the electronic and geometry structures of Au(111)/TiO₂(112), we carried out density functional theory calculations of Au atom adosorpiton onto anatase TiO₂ (112) surface.