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Photo Petter Persson

Petter Persson

Senior lecturer

Photo Petter Persson

Binding of bi-isonicotinic acid to anatase TiO2 (101)

Author

  • Petter Persson
  • S. Lunell

Summary, in English

The interaction between dye and semiconductor is a central aspect of dye-sensitized solar cells. We have in this paper studied the binding of the common ligand bi-isonicotinic acid (4,4'-dicarboxy-2,2'-bipyridine) to TiO2 anatase (101) surfaces by means of quantum chemical calculations. Different adsorption models were studied with carboxyl oxygens binding to surface Ti atoms, and the acidic protons bonded to surface oxygens. A moderately deformed surface-binding ligand with two 2M-bidentate (bridge) dye-surface bonds is found to be more favourable than both the currently prevailing dye-sensitization model of an undeformed 1M-monodentate (ester) binding adsorbate structure, and a 1M-bidentate surface-binding adsorbate structure.

Publishing year

2000

Language

English

Pages

139-148

Publication/Series

Solar Energy Materials and Solar Cells

Volume

63

Issue

2

Document type

Journal article

Publisher

Elsevier

Topic

  • Atom and Molecular Physics and Optics

Status

Published

ISBN/ISSN/Other

  • ISSN: 0927-0248