Quantitative structure of an acetate dye molecule analogue at the TiO2- acetic acid interface

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Hussain, H., Torrelles, X., Cabailh, G., Rajput, P., Lindsay, R., Bikondoa, O., Tillotson, M., Grau-Crespo, R. orcid id iconORCID: https://orcid.org/0000-0001-8845-1719, Zegenhagen, J. and Thornton, G. (2016) Quantitative structure of an acetate dye molecule analogue at the TiO2- acetic acid interface. Journal of Physical Chemistry C, 120 (14). pp. 7586-7590. ISSN 1932-7447 doi: 10.1021/acs.jpcc.6b00186

Abstract/Summary

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-sensitised solar cells (DSSC). Structural analysis reveals small domains of ordered (2 x 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 five-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.

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Item Type Article
URI https://reading-clone.eprints-hosting.org/id/eprint/60086
Identification Number/DOI 10.1021/acs.jpcc.6b00186
Refereed Yes
Divisions Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Uncontrolled Keywords TiO2(110); acetate; dye-sensitised solar cells
Publisher American Chemical Society
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