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Anchor Group Influence on Molecule-Metal Oxide Interfaces: Periodic Hybrid DFT Study of Pyridine Bound to TiO2 via Carboxylic and Phosphonic Acid

Nilsing, M.; Persson, Petter LU and Ojamäe, L. (2005) In Chemical Physics Letters 415(4-6). p.375-380
Abstract
Adsorption of pyridine to TiO2 anatase(1 0 1) surfaces via carboxylic acid and phosphonic acid anchor groups has been investigated using periodic DFT calculations. Stronger adsorption is observed for pyridine-4-phosphonic acid than for pyridine-4-carboxylic acid. Periodic molecular orbitals are visualized, and surface electron transfer properties are interpreted in terms of the orbital mixing. More pronounced electronic interactions of the π* level with the TiO2 conduction band is observed for the pyridine-4-carboxylic acid than for the pyridine-4-phosphonic acid. This suggests that surface electron injection times via the carboxylic anchor group can be twice as fast as via the phosphonic anchor group.
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
415
issue
4-6
pages
375 - 380
publisher
Elsevier
external identifiers
  • scopus:27644457171
ISSN
0009-2614
DOI
10.1016/j.cplett.2005.08.154
language
English
LU publication?
no
id
7ca6b609-6d13-4164-ad0d-ea3548254b91 (old id 1457757)
date added to LUP
2009-08-31 11:33:15
date last changed
2017-11-19 04:06:21
@article{7ca6b609-6d13-4164-ad0d-ea3548254b91,
  abstract     = {Adsorption of pyridine to TiO2 anatase(1 0 1) surfaces via carboxylic acid and phosphonic acid anchor groups has been investigated using periodic DFT calculations. Stronger adsorption is observed for pyridine-4-phosphonic acid than for pyridine-4-carboxylic acid. Periodic molecular orbitals are visualized, and surface electron transfer properties are interpreted in terms of the orbital mixing. More pronounced electronic interactions of the π* level with the TiO2 conduction band is observed for the pyridine-4-carboxylic acid than for the pyridine-4-phosphonic acid. This suggests that surface electron injection times via the carboxylic anchor group can be twice as fast as via the phosphonic anchor group.},
  author       = {Nilsing, M. and Persson, Petter and Ojamäe, L.},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {375--380},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Anchor Group Influence on Molecule-Metal Oxide Interfaces: Periodic Hybrid DFT Study of Pyridine Bound to TiO2 via Carboxylic and Phosphonic Acid},
  url          = {http://dx.doi.org/10.1016/j.cplett.2005.08.154},
  volume       = {415},
  year         = {2005},
}