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.
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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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