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

Journal of Physical Chemistry C, ISSN: 1932-7447, Vol: 114, Issue: 5, Page: 2315-2320
2010
  • 42
    Citations
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  • 58
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Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    42
    • Citation Indexes
      42
  • Captures
    58

Article Description

In the present work, we study the bonding of 4-tert-butyl pyridine (4TBP) to the TiO(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 Ti sites located in the rows on the TiO 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 TiO surface is effectively protected against further adsorption by the dense 4TBP layer. Copyright © 2010 American Chemical Society.

Bibliographic Details

Shun Yu; Sareh Ahmadi; Chenghua Sun; Mats Göthelid; Pål Palmgren; Franz Hennies; Marcelo Zuleta

American Chemical Society (ACS)

Materials Science; Energy; Chemistry

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