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

Wang, Zhiming ; Hao, Xianfeng ; Gerhold, Stefan ; Novotny, Zbynek ; Franchini, Cesare ; McDermott, Eamon ; Schulte, Karina LU ; Schmid, Michael and Diebold, Ulrike (2013) In Journal of Physical Chemistry C 117(49). p.26060-26069
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 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... (More)
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. (Less)
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
117
issue
49
pages
26060 - 26069
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000328529800023
  • pmid:24353755
  • scopus:84890480517
  • pmid:24353755
ISSN
1932-7447
DOI
10.1021/jp407889h
language
English
LU publication?
yes
id
4163f9a7-d042-4b1a-8bdd-5758d878bc03 (old id 4223499)
date added to LUP
2016-04-01 10:57:43
date last changed
2022-04-20 07:49:05
@article{4163f9a7-d042-4b1a-8bdd-5758d878bc03,
  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 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.}},
  author       = {{Wang, Zhiming and Hao, Xianfeng and Gerhold, Stefan and Novotny, Zbynek and Franchini, Cesare and McDermott, Eamon and Schulte, Karina and Schmid, Michael and Diebold, Ulrike}},
  issn         = {{1932-7447}},
  language     = {{eng}},
  number       = {{49}},
  pages        = {{26060--26069}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry C}},
  title        = {{Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4 × 1).}},
  url          = {{http://dx.doi.org/10.1021/jp407889h}},
  doi          = {{10.1021/jp407889h}},
  volume       = {{117}},
  year         = {{2013}},
}