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Structure of a Model Dye/Titania Interface: Geometry of Benzoate on Rutile-TiO2 (110)(1 x 1)

Busayaporn, W; Duncan, DA; Allegretti, F; Wander, A; Bech, M; Moller, PJ; Doyle, BP; ... Lindsay, R; + view all (2016) Structure of a Model Dye/Titania Interface: Geometry of Benzoate on Rutile-TiO2 (110)(1 x 1). Journal of Physical Chemistry C , 120 (27) pp. 14690-14698. 10.1021/acs.jpcc.6b03991. Green open access

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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 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.

Type: Article
Title: Structure of a Model Dye/Titania Interface: Geometry of Benzoate on Rutile-TiO2 (110)(1 x 1)
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpcc.6b03991
Publisher version: http://dx.doi.org/10.1021/acs.jpcc.6b03991
Language: English
Additional information: © 2016 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/ipdf/10.1021/acs.jpcc.6b03991
Keywords: Science & Technology, Physical Sciences, Technology, Chemistry, Physical, Nanoscience & Nanotechnology, Materials Science, Multidisciplinary, Chemistry, Science & Technology - Other Topics, Materials Science, ADSORBATE STRUCTURE DETERMINATION, PHOTOELECTRON DIFFRACTION, FORMIC-ACID, TIO2(110) SURFACE, ELECTRON-DIFFRACTION, DISSOCIATIVE ADSORPTION, NEUTRON-DIFFRACTION, ISONICOTINIC-ACID, TITANIUM-DIOXIDE, CARBOXYLIC-ACIDS
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1514411
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