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Structure of a model dye/titania interface : Geometry of benzoate on rutile-TiO2 (110)(1 × 1)

Busayaporn, W. ; Duncan, D. A. ; Allegretti, Francesco ; Wander, A. ; Bech, M. LU orcid ; Møller, P. J. ; Doyle, B. P. ; Harrison, N. M. ; Thornton, Geoff and Lindsay, Robert (2016) In Journal of Physical Chemistry C 120(27). p.14690-14698
Abstract

Scanned-energy mode photoelectron diffraction (PhD) and ab initio density functional theory calculations have been employed to investigate the adsorption geometry of benzoate ([C6H5COO]-) on rutile-TiO2(110)(1 × 1). PhD data indicate that the benzoate moiety binds to the surface through both of its oxygen atoms to two adjacent fivefold surface titanium atoms in an essentially upright geometry. Moreover, its phenyl (C6H5-) and carboxylate ([-COO]-) groups are determined to be coplanar, being aligned along the [001] azimuth. This experimental result is consistent with the benzoate geometry emerging from DFT calculations conducted for laterally rather... (More)

Scanned-energy mode photoelectron diffraction (PhD) and ab initio density functional theory calculations have been employed to investigate the adsorption geometry of benzoate ([C6H5COO]-) on rutile-TiO2(110)(1 × 1). PhD data indicate that the benzoate moiety binds to the surface through both of its oxygen atoms to two adjacent fivefold surface titanium atoms in an essentially upright geometry. Moreover, its phenyl (C6H5-) and carboxylate ([-COO]-) groups are determined to be coplanar, being aligned along the [001] azimuth. This experimental result is consistent with the benzoate geometry emerging from DFT calculations conducted for laterally rather well-separated adsorbates. At shorter interadsorbate distances, the theoretical modeling predicts a more tilted and twisted adsorption geometry, where the phenyl and carboxylate groups are no longer coplanar; i.e., interadsorbate interactions influence the configuration of adsorbed benzoate.

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author
; ; ; ; ; ; ; ; and
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
120
issue
27
pages
14690 - 14698
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:84978829301
ISSN
1932-7447
DOI
10.1021/acs.jpcc.6b03991
language
English
LU publication?
no
additional info
Funding Information: The authors thank the ELETTRA staff for their support. The PhD measurements were facilitated by the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. 226716. In addition, through membership of the U.K.'s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work used the ARCHER U.K. National Supercomputing Service (http://www.archer.ac.uk). DAD acknowledges funding from the Alexander von Humboldt foundation. Publisher Copyright: © 2016 American Chemical Society.
id
c5c5b80c-19a8-4a2f-a9af-b91ee993f5ed
date added to LUP
2022-03-07 14:20:42
date last changed
2022-03-15 03:38:46
@article{c5c5b80c-19a8-4a2f-a9af-b91ee993f5ed,
  abstract     = {{<p>Scanned-energy mode photoelectron diffraction (PhD) and ab initio density functional theory calculations have been employed to investigate the adsorption geometry of benzoate ([C<sub>6</sub>H<sub>5</sub>COO]<sup>-</sup>) on rutile-TiO<sub>2</sub>(110)(1 × 1). PhD data indicate that the benzoate moiety binds to the surface through both of its oxygen atoms to two adjacent fivefold surface titanium atoms in an essentially upright geometry. Moreover, its phenyl (C<sub>6</sub>H<sub>5</sub>-) and carboxylate ([-COO]<sup>-</sup>) groups are determined to be coplanar, being aligned along the [001] azimuth. This experimental result is consistent with the benzoate geometry emerging from DFT calculations conducted for laterally rather well-separated adsorbates. At shorter interadsorbate distances, the theoretical modeling predicts a more tilted and twisted adsorption geometry, where the phenyl and carboxylate groups are no longer coplanar; i.e., interadsorbate interactions influence the configuration of adsorbed benzoate.</p>}},
  author       = {{Busayaporn, W. and Duncan, D. A. and Allegretti, Francesco and Wander, A. and Bech, M. and Møller, P. J. and Doyle, B. P. and Harrison, N. M. and Thornton, Geoff and Lindsay, Robert}},
  issn         = {{1932-7447}},
  language     = {{eng}},
  month        = {{07}},
  number       = {{27}},
  pages        = {{14690--14698}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry C}},
  title        = {{Structure of a model dye/titania interface : Geometry of benzoate on rutile-TiO<sub>2</sub> (110)(1 × 1)}},
  url          = {{http://dx.doi.org/10.1021/acs.jpcc.6b03991}},
  doi          = {{10.1021/acs.jpcc.6b03991}},
  volume       = {{120}},
  year         = {{2016}},
}