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 experime

SUBMITTER: Hussain H 

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

REPOSITORIES: biostudies-literature