---
_id: '19189'
abstract:
- lang: eng
text: Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the
gas phase and adsorbed on pristine graphene as well as graphene quantum dots are
presented. The cluster adsorption is found to be dominated by van der Waals forces.
The electronic structure and in particular the excitation energies of the bare
clusters and the TiO2/graphene composites are found to vary largely in dependence
on the size of the respective constituents. This holds in particular for the energy
and the spatial localization of the highest occupied and lowest unoccupied molecular
orbitals. In addition to a substantial gap narrowing, a pronounced separation
of photoexcited electrons and holes is predicted in some instances. This is expected
to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites
are predicted to be promising photocatalysts with improved electronic and photocatalytic
properties compared to bulk TiO2.
article_type: original
author:
- first_name: Sabuhi
full_name: Badalov, Sabuhi
id: '78800'
last_name: Badalov
orcid: 0000-0002-8481-4161
- first_name: René
full_name: Wilhelm, René
last_name: Wilhelm
- first_name: Wolf Gero
full_name: Schmidt, Wolf Gero
id: '468'
last_name: Schmidt
orcid: 0000-0002-2717-5076
citation:
ama: Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of graphene‐supported
titania clusters from density‐functional theory.
Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363
apa: Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties
of graphene‐supported titania clusters from density‐functional
theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363
bibtex: '@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties
of graphene‐supported titania clusters from density‐functional
theory}, DOI={10.1002/jcc.26363},
journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov,
Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930}
}'
chicago: Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties
of Graphene‐supported Titania Clusters from Density‐functional
Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.
ieee: 'S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of
graphene‐supported titania clusters from density‐functional
theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020,
doi: 10.1002/jcc.26363.'
mla: Badalov, Sabuhi, et al. “Photocatalytic Properties of Graphene‐supported
Titania Clusters from Density‐functional Theory.”
Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.
short: S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry
(2020) 1921–1930.
date_created: 2020-09-09T09:16:17Z
date_updated: 2023-04-21T09:47:30Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
- _id: '35'
doi: 10.1002/jcc.26363
language:
- iso: eng
main_file_link:
- open_access: '1'
url: https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363
oa: '1'
page: 1921-1930
project:
- _id: '52'
name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '52'
name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Journal of Computational Chemistry
publication_identifier:
issn:
- 0192-8651
- 1096-987X
publication_status: published
publisher: Willey
related_material:
link:
- relation: supplementary_material
url: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf
status: public
title: Photocatalytic properties of graphene‐supported titania
clusters from density‐functional theory
type: journal_article
user_id: '16199'
year: '2020'
...