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

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.

SUBMITTER: Hussain H 

PROVIDER: S-EPMC4838948 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature

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Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO<sub>2</sub>-Acetic Acid Interface.

Hussain Hadeel H   Torrelles Xavier X   Cabailh Gregory G   Rajput Parasmani P   Lindsay Robert R   Bikondoa Oier O   Tillotson Marcus M   Grau-Crespo Ricardo R   Zegenhagen Jörg J   Thornton Geoff G  

The journal of physical chemistry. C, Nanomaterials and interfaces 20160318 14

The positions of atoms in and around acetate molecules at the rutile TiO<sub>2</sub>(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 TiO<sub>2</sub> 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 t  ...[more]

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