Mixed dissociated/molecular monolayer of water on the TiO2(0 1 1)-(2 × 1) surface

T. J. Beck; Andreas Klust; Matthias Batzill; Ulrike Diebold; Cristiana Di Valentin; Antonio Tilocca; Annabella Selloni

doi:10.1016/j.susc.2005.06.021

Mixed dissociated/molecular monolayer of water on the TiO₂(0 1 1)-(2 × 1) surface

T. J. Beck, Andreas Klust, Matthias Batzill, Ulrike Diebold, Cristiana Di Valentin, Antonio Tilocca, Annabella Selloni

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

Abstract

A combined theoretical and experimental approach is used to study water on the TiO₂(0 1 1)-(2 × 1) surface. Based on simple proximity arguments dissociative adsorption is expected. Density functional theory and photoemission spectroscopy show that, at low temperatures, a mixed molecular/dissociated water monolayer is stabilized by a H-bonding network. Scanning tunneling microscopy and molecular dynamics simulations provide evidence of a dissociated layer with a preferential non-uniform arrangement of the adsorbates at room temperature.

Original language	English (US)
Pages (from-to)	L267-L272
Journal	Surface Science
Volume	591
Issue number	1-3
DOIs	https://doi.org/10.1016/j.susc.2005.06.021
State	Published - Oct 20 2005

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Keywords

Adsorption
Density functional calculations
Molecular dynamics
Photoelectron spectroscopy
Scanning tunneling microscopy
Titanium dioxide
Water

Access to Document

10.1016/j.susc.2005.06.021

Cite this

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title = "Mixed dissociated/molecular monolayer of water on the TiO2(0 1 1)-(2 × 1) surface",

abstract = "A combined theoretical and experimental approach is used to study water on the TiO2(0 1 1)-(2 × 1) surface. Based on simple proximity arguments dissociative adsorption is expected. Density functional theory and photoemission spectroscopy show that, at low temperatures, a mixed molecular/dissociated water monolayer is stabilized by a H-bonding network. Scanning tunneling microscopy and molecular dynamics simulations provide evidence of a dissociated layer with a preferential non-uniform arrangement of the adsorbates at room temperature.",

keywords = "Adsorption, Density functional calculations, Molecular dynamics, Photoelectron spectroscopy, Scanning tunneling microscopy, Titanium dioxide, Water",

author = "Beck, {T. J.} and Andreas Klust and Matthias Batzill and Ulrike Diebold and {Di Valentin}, Cristiana and Antonio Tilocca and Annabella Selloni",

note = "Funding Information: This work was partially supported by NSF CHE-0121432 and CHE-0109804, PRF #40919-AC5, and NASA. Yaroslav Losovyij is gratefully acknowledged for help with the photoemission experiments at CAMD.",

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T1 - Mixed dissociated/molecular monolayer of water on the TiO2(0 1 1)-(2 × 1) surface

AU - Beck, T. J.

AU - Klust, Andreas

AU - Batzill, Matthias

AU - Diebold, Ulrike

AU - Di Valentin, Cristiana

AU - Tilocca, Antonio

AU - Selloni, Annabella

N1 - Funding Information: This work was partially supported by NSF CHE-0121432 and CHE-0109804, PRF #40919-AC5, and NASA. Yaroslav Losovyij is gratefully acknowledged for help with the photoemission experiments at CAMD.

PY - 2005/10/20

Y1 - 2005/10/20

N2 - A combined theoretical and experimental approach is used to study water on the TiO2(0 1 1)-(2 × 1) surface. Based on simple proximity arguments dissociative adsorption is expected. Density functional theory and photoemission spectroscopy show that, at low temperatures, a mixed molecular/dissociated water monolayer is stabilized by a H-bonding network. Scanning tunneling microscopy and molecular dynamics simulations provide evidence of a dissociated layer with a preferential non-uniform arrangement of the adsorbates at room temperature.

AB - A combined theoretical and experimental approach is used to study water on the TiO2(0 1 1)-(2 × 1) surface. Based on simple proximity arguments dissociative adsorption is expected. Density functional theory and photoemission spectroscopy show that, at low temperatures, a mixed molecular/dissociated water monolayer is stabilized by a H-bonding network. Scanning tunneling microscopy and molecular dynamics simulations provide evidence of a dissociated layer with a preferential non-uniform arrangement of the adsorbates at room temperature.

KW - Adsorption

KW - Density functional calculations

KW - Molecular dynamics

KW - Photoelectron spectroscopy

KW - Scanning tunneling microscopy

KW - Titanium dioxide

KW - Water

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