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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
; and
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
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
7ca6b609-6d13-4164-ad0d-ea3548254b91 (old id 1457757)
date added to LUP
2016-04-01 15:51:56
date last changed
2022-03-07 01:56:45
@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}},
  doi          = {{10.1016/j.cplett.2005.08.154}},
  volume       = {{415}},
  year         = {{2005}},
}