Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO2-Acetic Acid Interface.
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 TiO2in 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.
London Centre for Nanotechnology and Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, U.K.; ESRF, The European Synchrotron. 71, Avenue des Martyrs, CS40220, F-38043 Grenoble cedex 09, France.
Hadeel
H
Hussain
Institut de Ciència de Materials de Barcelona (CSIC) , Campus UAB, 08193 Bellaterra, Spain.
Xavier
X
Torrelles
Sorbonne Universités, UPMC Univ Paris 06, CNRS-UMR 7588, Institut des NanoSciences de Paris , F-75005 Paris, France.
Gregory
G
Cabailh
ESRF, The European Synchrotron . 71, Avenue des Martyrs, CS40220, F-38043 Grenoble cedex 09, France.
Parasmani
P
Rajput
Corrosion and Protection Centre, School of Materials, The University of Manchester , Sackville Street, Manchester M13 9PL, U.K.
Robert
R
Lindsay
Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, U.K.; XMaS, the U.K.-CRG Beamline, ESRF, The European Synchrotron, 71, Avenue des Martyrs, CS40220, F-38043 Grenoble cedex 09, France.
Oier
O
Bikondoa
London Centre for Nanotechnology and Department of Chemistry, University College London , 20 Gordon Street, London WC1H OAJ, U.K.
Marcus
M
Tillotson
Department of Chemistry, University of Reading , Reading RG6 6AD, U.K.
Ricardo
R
Grau-Crespo
ESRF, The European Synchrotron . 71, Avenue des Martyrs, CS40220, F-38043 Grenoble cedex 09, France.
Jörg
J
Zegenhagen
London Centre for Nanotechnology and Department of Chemistry, University College London , 20 Gordon Street, London WC1H OAJ, U.K.
Geoff
G
Thornton