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

Hadeel Hussain | Zendy; X. Torrelles | Zendy; Grégory Cabailh | Zendy; Parasmani Rajput | Zendy; R. Lindsay | Zendy; Oier Bikondoa | Zendy; Marcus Tillotson | Zendy; Ricardo GrauCrespo | Zendy; J. Zegenhagen | Zendy; G. Thornton | Zendy

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

Author(s) -

Hadeel Hussain,

X. Torrelles,

Grégory Cabailh,

Parasmani Rajput,

R. Lindsay,

Oier Bikondoa,

Marcus Tillotson,

Ricardo GrauCrespo,

J. Zegenhagen,

G. Thornton

Publication year - 2016

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.6b00186

Subject(s) - molecule , carboxylate , acetic acid , dye sensitized solar cell , adsorption , density functional theory , denticity , substrate (aquarium) , chemistry , rutile , titanium , titanium oxide , materials science , analytical chemistry (journal) , inorganic chemistry , computational chemistry , organic chemistry , metal , oceanography , electrode , electrolyte , geology

The positions of atoms in and around acetate molecules at the rutile TiO 2 (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 2 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.

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