4-tert-Butyl pyridine bond site and band bending on TiO2 (110)

Yu, Shun, Ahmadi, Sareh, Sun, Chenghua, Palmgren, Pal, Hennies, Franz, Zuleta, Marcelo and Gothelid, Mats (2010) 4-tert-Butyl pyridine bond site and band bending on TiO2 (110). The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 114 5: 2315-2320. doi:10.1021/jp911038r


Author Yu, Shun
Ahmadi, Sareh
Sun, Chenghua
Palmgren, Pal
Hennies, Franz
Zuleta, Marcelo
Gothelid, Mats
Title 4-tert-Butyl pyridine bond site and band bending on TiO2 (110)
Formatted title
4-tert-Butyl pyridine bond site and band bending on TiO2 (110)
Journal name The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces   Check publisher's open access policy
ISSN 1932-7447
1932-7455
Publication date 2010-02-11
Sub-type Article (original research)
DOI 10.1021/jp911038r
Volume 114
Issue 5
Start page 2315
End page 2320
Total pages 6
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2011
Language eng
Formatted abstract
In the present work, we study the bonding of 4-tert-butyl pyridine (4TBP) to the TiO2(110) surface using photoelectron spectroscopy (PES) and density functional theory (DFT) calculations. The results show that at low coverage, 4TBP adsorbs preferentially on oxygen vacancies. The calculated adsorption energy at the vacancies is 120 kJ/mol larger than that on the five-fold-coordinated Ti4+ sites located in the rows on the TiO 2 surface. The vacancy is "healed" by 4TBP, and the related gap state is strongly reduced through charge transfer into empty π * orbitals on the pyridine ring. This leads to a change in surface band bending by 0.2 eV toward lower binding energies. The band bending does not change with further 4TBP deposition when saturating the surface to monolayer coverage, where the TiO2 surface is effectively protected against further adsorption by the dense 4TBP layer. Copyright © 2010 American Chemical Society.
Keyword Sensitized solar-cells
Adsorption
Molecules
Oxygen vacancies
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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Created: Sun, 21 Feb 2010, 10:06:05 EST