Surface Structure of TiO 2 Rutile (011) Exposed to Liquid Water

Balajka, Jan; Aschauer, Ulrich; Mertens, Stijn F. L.; Selloni, Annabella; Schmid, Michael; Diebold, Ulrike

doi:10.1021/acs.jpcc.7b09674

Title: Surface Structure of TiO ₂ Rutile (011) Exposed to Liquid Water

Journal Article · Thu Nov 16 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b09674· OSTI ID:1413780

Balajka, Jan ^[1];

^[2];

^[1];

^[3]; Schmid, Michael ^[1];

^[1]

Institute of Applied Physics, TU Wien, Wiedner Hauptstraße 8-10/134, 1040 Vienna, Austria
Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012, Bern, Switzerland
Department of Chemistry, Princeton University, Frick Laboratory, Princeton, New Jersey 08544, United States

The rutile TiO₂(011) surface exhibits a (2 × 1) reconstruction when prepared by standard techniques in ultrahigh vacuum (UHV). Here we report that a restructuring occurs upon exposing the surface to liquid water at room temperature. The experiment was performed in a dedicated UHV system, equipped for direct and clean transfer of samples between UHV and liquid environment. After exposure to liquid water, an overlayer with a (2 × 1) symmetry was observed containing two dissociated water molecules per unit cell. The two OH groups yield an apparent “c(2 × 1)” symmetry in scanning tunneling microscopy (STM) images. On the basis of STM analysis and density functional theory (DFT) calculations, this overlayer is attributed to dissociated water on top of the unreconstructed (1 × 1) surface. Investigation of possible adsorption structures and analysis of the domain boundaries in this structure provide strong evidence that the original (2 × 1) reconstruction is lifted. Unlike the (2 × 1) reconstruction, the (1 × 1) surface has an appropriate density and symmetry of adsorption sites. The possibility of contaminant-induced restructuring was excluded based on X-ray photoelectron spectroscopy (XPS) and low-energy He⁺ ion scattering (LEIS) measurements.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-12ER16286; SC0007347

OSTI ID:: 1413780

Alternate ID(s):: OSTI ID: 1505195

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 121 Journal Issue: 47; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 31 works

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