title: Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4 × 1).
abstract: The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical (density functional theory (DFT)) and experimental (scanning tunneling microscopy (STM) and photoemission spectroscopy (PES)) study of water interaction with the two-dimensional titania overlayer that terminates the SrTiO3(110)-(4 × 1) surface and consists of TiO4tetrahedra. STM and core-level and valence band PES show that H2O neither adsorbs nor dissociates on the stoichiometric surface at room temperature, whereas it does dissociate at oxygen vacancies. This is in agreement with DFT calculations, which show that the energy barriers for water dissociation on the stoichiometric and reduced surfaces are 1.7 and 0.9 eV, respectively. We propose that water weakly adsorbs on two-dimensional, tetrahedrally coordinated overlayers.
authors.affiliation: Institute of Applied Physics, Vienna University of Technology , 1040 Vienna, Austria.
authors.forename: Zhiming
authors.initials: Z
authors.lastname: Wang
authors.affiliation: Institute of Applied Physics, Vienna University of Technology , 1040 Vienna, Austria.
authors.forename: Xianfeng
authors.initials: X
authors.lastname: Hao
authors.affiliation: Institute of Applied Physics, Vienna University of Technology , 1040 Vienna, Austria.
authors.forename: Stefan
authors.initials: S
authors.lastname: Gerhold
authors.affiliation: Institute of Applied Physics, Vienna University of Technology , 1040 Vienna, Austria.
authors.forename: Zbynek
authors.initials: Z
authors.lastname: Novotny
authors.affiliation: Faculty of Physics & Center for Computational Materials Science, University of Vienna , 1090 Vienna, Austria.
authors.forename: Cesare
authors.initials: C
authors.lastname: Franchini
authors.affiliation: Institute of Materials Chemistry, Vienna University of Technology , 1060 Vienna, Austria.
authors.forename: Eamon
authors.initials: E
authors.lastname: McDermott
authors.affiliation: MAX IV Laboratory, Lund University , SE-221 00 Lund, Sweden.
authors.forename: Karina
authors.initials: K
authors.lastname: Schulte
authors.affiliation: Institute of Applied Physics, Vienna University of Technology , 1040 Vienna, Austria.
authors.forename: Michael
authors.initials: M
authors.lastname: Schmid
authors.affiliation: Institute of Applied Physics, Vienna University of Technology , 1040 Vienna, Austria.
authors.forename: Ulrike
authors.initials: U
authors.lastname: Diebold