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Quantitative structure of an acetate dye molecule analogue at the TiO 2 –acetic acid interface

Hussain, H; Torrelles, X; Cabailh, G; Rajput, P; Lindsay, R; Bikondoa, O; Tillotson, M; ... Thornton, G; + view all (2016) Quantitative structure of an acetate dye molecule analogue at the TiO 2 –acetic acid interface. Journal of Physical Chemistry C , 120 (14) pp. 7586-7590. 10.1021/acs.jpcc.6b00186. Green open access

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Abstract

The positions of atoms in and around acetate molecules at the rutile TiO2(110) interface with 0.1 M acetic acid have been determined with a precision of ±0.05 Å. Acetate is used as a surrogate for the carboxylate groups typically employed to anchor monocarboxylate dye molecules to TiO2 in dye-sensitized solar cells (DSSC). Structural analysis reveals small domains of ordered (2 × 1) acetate molecules, with substrate atoms closer to their bulk terminated positions compared to the clean UHV surface. Acetate is found in a bidentate bridge position, binding through both oxygen atoms to two 5-fold titanium atoms such that the molecular plane is along the [001] azimuth. Density functional theory calculations provide adsorption geometries in excellent agreement with experiment. The availability of these structural data will improve the accuracy of charge transport models for DSSC.

Type: Article
Title: Quantitative structure of an acetate dye molecule analogue at the TiO 2 –acetic acid interface
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.jpcc.6b00186
Publisher version: http://dx.doi.org/10.1021/acs.jpcc.6b00186
Additional information: Copyright © 2016 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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/1503902
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