Anchor Group Influence on Molecule-Metal Oxide Interfaces: Periodic Hybrid DFT Study of Pyridine Bound to TiO2 via Carboxylic and Phosphonic Acid
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457757
- author
- Nilsing, M. ; Persson, Petter LU and Ojamäe, L.
- publishing date
- 2005
- 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}}, }