First-principles investigation of Nox and Sox adsorption on anatase-supported BaO and Pt overlayers
Date
2012
Authors
Hummatov, R.
Gülseren, O.
Ozensoy, E.
Toffoli, D.
Üstünel, H.
Editor(s)
Advisor
Supervisor
Co-Advisor
Co-Supervisor
Instructor
Source Title
Journal of Physical Chemistry C
Print ISSN
1932-7447
Electronic ISSN
1932-7455
Publisher
American Chemical Society
Volume
116
Issue
10
Pages
6191 - 6199
Language
English
Type
Journal Title
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Volume Title
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Abstract
We present a density functional theory investigation of the adsorption properties of NO and NO2 as well as SO2 and SO3 on BaO and Pt overlayers on anatase TiO2(001) surface. Monolayers, bilayers, and trilayers of BaO grow without strain-induced large scale reconstructions. While the bilayer and trilayer preserve, to a large extent, the NO2 adsorption characteristics of the clean BaO(100) surface, the effect of the support is evident in SO2 and SO3 adsorption energies, which are somewhat reduced with respect to the clean BaO(100) surface. When a Pt(100) layer is added on the TiO2 surface, four stable adsorption geometries are identified in the case of NO while NO2 is found to adsorb in only two configurations.