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

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• 作者：Hadeel Hussain ; Xavier Torrelles ; Gregory Cabailh ; Parasmani Rajput ; Robert Lindsay ; Oier Bikondoa ; Marcus Tillotson ; Ricardo Grau-Crespo ; Jörg Zegenhagen ; Geoff Thornton
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：April 14, 2016
• 年：2016
• 卷：120
• 期：14
• 页码：7586-7590
• 全文大小：276K
• 年卷期：0
• ISSN：1932-7455

文摘

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.