Binding of bi-isonicotinic acid to anatase TiO2 (101)
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457906
- author
- Persson, Petter LU and Lunell, S.
- publishing date
- 2000
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- 900f6ee1-bb89-4fa4-bdca-9cf21593ea6d (old id 1457906)
- date added to LUP
- 2016-04-01 15:24:45
- date last changed
- 2022-03-22 04:17:46
@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}}, doi = {{10.1016/S0927-0248(99)00169-5}}, volume = {{63}}, year = {{2000}}, }