Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4 × 1)

Autor(en)

Zhiming Wang, Xianfeng Hao, Stefan Gerhold, Zbynek Novotny, Cesare Franchini, Eamon McDermott, Karina Schulte, Michael Schmid, Ulrike Diebold

Abstrakt

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 TiO4 tetrahedra. 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.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Wien, Lund University

Journal

The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces)

Band

117

Seiten

26060-26069

Anzahl der Seiten

10

ISSN

1932-7447

DOI

https://doi.org/10.1021/jp407889h

Publikationsdatum

11-2013

Peer-reviewed

Ja

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/cfe4944f-0768-4f41-9ae0-96fcdaa9398c