Quantum Chemical Study of Photoinjection Processes in Sensitized TiO2 Nanoparticles
(2000) In The Journal of Physical Chemistry Part B 104(44). p.10348-10351- Abstract
- Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO2 band gap. The 420 nm excitation in the TiO2 + catechol system responsible for the shift is seen to be a charge-transfer excitation from the catechol π HOMO orbital to Ti(3d) levels at the bottom of the conduction band. A direct photoinjection scheme which does not involve excited states of the adsorbate is proposed to account for the electron... (More)
- Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO2 band gap. The 420 nm excitation in the TiO2 + catechol system responsible for the shift is seen to be a charge-transfer excitation from the catechol π HOMO orbital to Ti(3d) levels at the bottom of the conduction band. A direct photoinjection scheme which does not involve excited states of the adsorbate is proposed to account for the electron injection process. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457902
- author
- Persson, Petter LU ; Bergström, R. and Lunell, S.
- publishing date
- 2000
- type
- Contribution to journal
- publication status
- published
- subject
- in
- The Journal of Physical Chemistry Part B
- volume
- 104
- issue
- 44
- pages
- 10348 - 10351
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:0034319350
- ISSN
- 1520-5207
- DOI
- 10.1021/jp002550p
- 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
- 6e34e075-00a3-44c7-9169-173961737d98 (old id 1457902)
- date added to LUP
- 2016-04-01 15:56:35
- date last changed
- 2022-04-22 18:32:22
@article{6e34e075-00a3-44c7-9169-173961737d98,
abstract = {{Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO2 band gap. The 420 nm excitation in the TiO2 + catechol system responsible for the shift is seen to be a charge-transfer excitation from the catechol π HOMO orbital to Ti(3d) levels at the bottom of the conduction band. A direct photoinjection scheme which does not involve excited states of the adsorbate is proposed to account for the electron injection process.}},
author = {{Persson, Petter and Bergström, R. and Lunell, S.}},
issn = {{1520-5207}},
language = {{eng}},
number = {{44}},
pages = {{10348--10351}},
publisher = {{The American Chemical Society (ACS)}},
series = {{The Journal of Physical Chemistry Part B}},
title = {{Quantum Chemical Study of Photoinjection Processes in Sensitized TiO2 Nanoparticles}},
url = {{http://dx.doi.org/10.1021/jp002550p}},
doi = {{10.1021/jp002550p}},
volume = {{104}},
year = {{2000}},
}