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Title

Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO2−Acetic Acid Interface

AuthorsHussain, Hadeel; Torrelles, Xavier ; Cabailh, Gregory; Rajput, Parasmani; Lindsay, Robert; Bikondoa, Oier; Tillotson, Marcus; Grau Crespo, Ricardo; Zegenhagen, Jörg; Thornton, Geoff
Issue Date14-Apr-2016
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C 120(14): 7586-7590 (2016)
AbstractThe 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.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpcc.6b00186
URIhttp://hdl.handle.net/10261/215889
ISSN1932-7447
Appears in Collections:(ICMAB) Artículos
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