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4-tert-Butyl Pyridine Bond Site and Band Bending on TiO2(110)

Yu, Shun; Ahmadi, Sareh; Sun, Chenghua; Palmgren, Pål LU ; Hennies, Franz LU ; Zuleta, Marcelo and Gothelid, Mats (2010) In Journal of Physical Chemistry C 114(5). p.2315-2320
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 oil the five-fold-coordinated Ti4+ sites located in the rows on the TiO2 surface. The vacancy is "healed" by 4TBP, and the related gap state is strongly reduced through charge transfer into empty pi* 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... (More)
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 oil the five-fold-coordinated Ti4+ sites located in the rows on the TiO2 surface. The vacancy is "healed" by 4TBP, and the related gap state is strongly reduced through charge transfer into empty pi* 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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
114
issue
5
pages
2315 - 2320
publisher
The American Chemical Society
external identifiers
  • wos:000274269700047
  • scopus:77249086226
ISSN
1932-7447
DOI
10.1021/jp911038r
language
English
LU publication?
yes
id
0cb6bca6-26cc-4a27-9ba7-9504dd5bc2a6 (old id 1570735)
date added to LUP
2010-03-17 08:43:09
date last changed
2018-06-24 03:08:29
@article{0cb6bca6-26cc-4a27-9ba7-9504dd5bc2a6,
  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 oil the five-fold-coordinated Ti4+ sites located in the rows on the TiO2 surface. The vacancy is "healed" by 4TBP, and the related gap state is strongly reduced through charge transfer into empty pi* 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.},
  author       = {Yu, Shun and Ahmadi, Sareh and Sun, Chenghua and Palmgren, Pål and Hennies, Franz and Zuleta, Marcelo and Gothelid, Mats},
  issn         = {1932-7447},
  language     = {eng},
  number       = {5},
  pages        = {2315--2320},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry C},
  title        = {4-tert-Butyl Pyridine Bond Site and Band Bending on TiO2(110)},
  url          = {http://dx.doi.org/10.1021/jp911038r},
  volume       = {114},
  year         = {2010},
}