Coating TiO2 Anatase by Amorphous Al2O3: Effects on Dyes Anchoring Through Carboxyl Groups

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Department of Physics & Astronomy, University College London, London, WC1E 6BT, U.K.
International Center for Materials Nanoarchitectonics (MANA), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
*E-mail: [email protected]. Phone: +44 (0)20 76797229. Fax: +44 (0)20 7679 0595.
Cite this: J. Phys. Chem. C 2012, 116, 7, 4408–4415
Publication Date (Web):January 21, 2012
Copyright © 2012 American Chemical Society
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We have studied by density functional theory the amorphous Al2O3 (a-Al2O3)/TiO2 anatase (101) interface. The a-Al2O3 sample was generated by following a “melt and quench” technique, in which the corundum phase of Al2O3 was first melted at the temperature of 5000 K and then gradually cooled to 0 K. Once placed on TiO2 anatase, the overlayer has been employed for the adsorption of formic acid (HCOOH). Compared to the bare anatase (101), the adsorption of HCCOH is enormously stabilized in the presence of the coating, regardless of its thickness. Additional calculations confirm the trend also when the benchmark N3 dye, binding through two carboxyl groups (−COOH), is used. These results help to understand the improvement in dye-sensitized solar cell efficiencies after the a-Al2O3 coating of the TiO2 electrode.

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