1 Interdisciplinary Nanoscience Center, Faculty of Science, Aarhus University, Aarhus University2 Department of Physics and Astronomy, Science and Technology, Aarhus University3 Interdisciplinary Nanoscience Center - INANO-Fysik, Ny Munkegade, Interdisciplinary Nanoscience Center, Science and Technology, Aarhus University4 Department of Physics and Astronomy, Science and Technology, Aarhus University
We present a density functional theory study of the oxidation of 1D periodic rods supported along the  direction on the rutile TiO2(110) surface. The study shows evidence for an oxidation of the interface between the supported Au and the TiO2 crystal. The added O atoms adsorb at the 5f-Ti atoms in the through under the Au rod and are stabilized by charge transfer from the nearest Au atoms. Despite an extensive search, we find no low energy barrier pathways for CO oxidation involving CO adsorbed on Au and O at the perimeter of the Au/TiO2 interface. This is in part attributed the weak adsorption of CO on cationic Au at the perimeter.
Journal of Chemical Physics, 2013, Vol 139, Issue 20