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

Abstract

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.

Authors:

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

Publication Date:: Thu Nov 16 00:00:00 EST 2017

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

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

OSTI Identifier:: 1413780

Alternate Identifier(s):: OSTI ID: 1505195

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

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Name: Journal of Physical Chemistry. C Journal Volume: 121 Journal Issue: 47; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Balajka, Jan, Aschauer, Ulrich, Mertens, Stijn F. L., Selloni, Annabella, Schmid, Michael, and Diebold, Ulrike. Surface Structure of TiO 2 Rutile (011) Exposed to Liquid Water.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpcc.7b09674.

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                    Balajka, Jan, Aschauer, Ulrich, Mertens, Stijn F. L., Selloni, Annabella, Schmid, Michael, & Diebold, Ulrike. Surface Structure of TiO 2 Rutile (011) Exposed to Liquid Water.  United States.  https://doi.org/10.1021/acs.jpcc.7b09674

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                    Balajka, Jan, Aschauer, Ulrich, Mertens, Stijn F. L., Selloni, Annabella, Schmid, Michael, and Diebold, Ulrike. Thu .  
"Surface Structure of TiO 2 Rutile (011) Exposed to Liquid Water".  United States.  https://doi.org/10.1021/acs.jpcc.7b09674.

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@article{osti_1413780,

  title        = {Surface Structure of TiO 2 Rutile (011) Exposed to Liquid Water},

  author       = {Balajka, Jan and Aschauer, Ulrich and Mertens, Stijn F. L. and Selloni, Annabella and Schmid, Michael and Diebold, Ulrike},

  abstractNote = {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.},

  doi          = {10.1021/acs.jpcc.7b09674},

  journal      = {Journal of Physical Chemistry. C},

  number       = 47,

  volume       = 121,

  place        = {United States},

  year         = {Thu Nov 16 00:00:00 EST 2017},

  month        = {Thu Nov 16 00:00:00 EST 2017}

}

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Figures / Tables:

Figure 1: UHV-prepared TiO₂ rutile (011)-2 × 1 surface: (a) STM (inset: higher resolution), (b) FFT, and (c) LEED. The (0, 2n − 1) spots in FFT and LEED are missing due to a glide-plane symmetry. (d) Computed structure (top and side views) and simulated STM image of the (2more »

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

Abstract

Citation Formats

Figures / Tables:

The interaction of water with solid surfaces: Fundamental aspects journal, October 1987

Self-Limiting Adsorption of WO 3 Oligomers on Oxide Substrates in Solution journal, September 2017

Generalized Gradient Approximation Made Simple journal, October 1996

Adsorption of Water on Reconstructed Rutile TiO 2 (011)-(2×1): TiO Double Bonds and Surface Reactivity journal, July 2005

A molecular perspective of water at metal interfaces journal, July 2012

Geometric Structure of TiO 2 ( 011 ) ( 2 × 1 ) journal, October 2008

The growth of ultra-thin zirconia films on Pd 3 Zr(0 0 0 1) journal, May 2014

Theory and Application for the Scanning Tunneling Microscope journal, June 1983

Scanning Tunneling Microscopy Contrast Mechanisms for TiO 2 journal, October 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Structural motifs of water on metal oxide surfaces journal, January 2017

Water adsorption and the wetting of metal surfaces journal, September 2009

Structure of a model TiO2 photocatalytic interface journal, November 2016

Adsorbate Induced Restructuring of TiO 2 ( 011 ) − ( 2 × 1 ) Leads to One-Dimensional Nanocluster Formation journal, March 2012

Adsorption of Water on O(2 × 2)/Ru(0001): Thermal Stability and Inhibition of Dissociation journal, August 2008

The 2×1 reconstruction of the rutile TiO2(011) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study journal, January 2009

Nucleation and Growth of 1D Water Clusters on Rutile TiO 2 (011)-2×1 journal, May 2009

The interaction of water with solid surfaces: fundamental aspects revisited journal, May 2002

Ice nanoclusters at hydrophobic metal surfaces journal, June 2007

Nanoscale Solvation Leads to Spontaneous Formation of a Bicarbonate Monolayer on Rutile (110) under Ambient Conditions: Implications for CO 2 Photoreduction journal, April 2016

Molecular Ordering at the Interface Between Liquid Water and Rutile TiO 2 (110) journal, September 2015

Structure of the Rutile TiO 2 ( 011 ) Surface in an Aqueous Environment journal, April 2011

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Monolayer Intermixed Oxide Surfaces: Fe, Ni, Cr, and V Oxides on Rutile TiO 2 (011) journal, June 2016

An Atomic-Scale Study of TiO 2 (110) Surfaces Exposed to Humid Environments journal, September 2016

Surface studies by electron diffraction journal, March 1971

The surface science of titanium dioxide journal, January 2003

A two-dimensional phase of TiO2 with a reduced bandgap journal, March 2011

Adsorbate-induced lifting of substrate relaxation is a general mechanism governing titania surface chemistry journal, September 2016

First-principles calculations of the energetics of stoichiometric TiO 2 surfaces journal, June 1994

Chemisorption Geometry, Vibrational Spectra, and Thermal Desorption of Formic Acid on TiO 2 (110) journal, February 1998

Crystal faces of rutile and anatase TiO2 particles and their roles in photocatalytic reactions journal, July 2002

Structure, defects, and impurities at the rutile TiO2(011)-(2×1) surface: A scanning tunneling microscopy study journal, October 2006

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

The interaction of water with solid surfaces: Fundamental aspects
journal, October 1987

Self-Limiting Adsorption of WO ₃ Oligomers on Oxide Substrates in Solution
journal, September 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

Adsorption of Water on Reconstructed Rutile TiO ₂ (011)-(2×1): TiO Double Bonds and Surface Reactivity
journal, July 2005

A molecular perspective of water at metal interfaces
journal, July 2012

Geometric Structure of ${TiO}_{2} (011) (2 \times 1)$
journal, October 2008

The growth of ultra-thin zirconia films on Pd ₃ Zr(0 0 0 1)
journal, May 2014

Theory and Application for the Scanning Tunneling Microscope
journal, June 1983

Scanning Tunneling Microscopy Contrast Mechanisms for ${TiO}_{2}$
journal, October 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Structural motifs of water on metal oxide surfaces
journal, January 2017

Water adsorption and the wetting of metal surfaces
journal, September 2009

Structure of a model TiO2 photocatalytic interface
journal, November 2016

Adsorbate Induced Restructuring of ${TiO}_{2} (011) − (2 \times 1)$ Leads to One-Dimensional Nanocluster Formation
journal, March 2012

Adsorption of Water on O(2 × 2)/Ru(0001): Thermal Stability and Inhibition of Dissociation
journal, August 2008

The 2×1 reconstruction of the rutile TiO2(011) surface: A combined density functional theory, X-ray diffraction, and scanning tunneling microscopy study
journal, January 2009

Nucleation and Growth of 1D Water Clusters on Rutile TiO ₂ (011)-2×1
journal, May 2009

The interaction of water with solid surfaces: fundamental aspects revisited
journal, May 2002

Ice nanoclusters at hydrophobic metal surfaces
journal, June 2007

Nanoscale Solvation Leads to Spontaneous Formation of a Bicarbonate Monolayer on Rutile (110) under Ambient Conditions: Implications for CO ₂ Photoreduction
journal, April 2016

Molecular Ordering at the Interface Between Liquid Water and Rutile TiO ₂ (110)
journal, September 2015

Structure of the Rutile ${TiO}_{2} (011)$ Surface in an Aqueous Environment
journal, April 2011

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Monolayer Intermixed Oxide Surfaces: Fe, Ni, Cr, and V Oxides on Rutile TiO ₂ (011)
journal, June 2016

An Atomic-Scale Study of TiO ₂ (110) Surfaces Exposed to Humid Environments
journal, September 2016

Surface studies by electron diffraction
journal, March 1971

The surface science of titanium dioxide
journal, January 2003

A two-dimensional phase of TiO2 with a reduced bandgap
journal, March 2011

Adsorbate-induced lifting of substrate relaxation is a general mechanism governing titania surface chemistry
journal, September 2016

First-principles calculations of the energetics of stoichiometric ${TiO}_{2}$ surfaces
journal, June 1994

Chemisorption Geometry, Vibrational Spectra, and Thermal Desorption of Formic Acid on TiO ₂ (110)
journal, February 1998

Crystal faces of rutile and anatase TiO2 particles and their roles in photocatalytic reactions
journal, July 2002

Structure, defects, and impurities at the rutile TiO2(011)-(2×1) surface: A scanning tunneling microscopy study
journal, October 2006

General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces
journal, May 2003