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

Persson, Petter LU and Lunell, S. (2000) In Solar Energy Materials and Solar Cells 63(2). p.139-148
Abstract
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.
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Solar Energy Materials and Solar Cells
volume
63
issue
2
pages
139 - 148
publisher
Elsevier
external identifiers
  • scopus:0033700081
ISSN
0927-0248
DOI
10.1016/S0927-0248(99)00169-5
language
English
LU publication?
no
id
900f6ee1-bb89-4fa4-bdca-9cf21593ea6d (old id 1457906)
date added to LUP
2009-08-27 16:27:25
date last changed
2017-02-26 04:06:09
@article{900f6ee1-bb89-4fa4-bdca-9cf21593ea6d,
  abstract     = {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.},
  author       = {Persson, Petter and Lunell, S.},
  issn         = {0927-0248},
  language     = {eng},
  number       = {2},
  pages        = {139--148},
  publisher    = {Elsevier},
  series       = {Solar Energy Materials and Solar Cells},
  title        = {Binding of bi-isonicotinic acid to anatase TiO2 (101)},
  url          = {http://dx.doi.org/10.1016/S0927-0248(99)00169-5},
  volume       = {63},
  year         = {2000},
}