First-Principles Investigation of NO x and SO x Adsorption on Anatase-Supported BaO and Pt Overlayers

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 tril...

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Published inJournal of physical chemistry. C Vol. 116; no. 10; pp. 6191 - 6199
Main Authors Hummatov, Ruslan, Gülseren, Oğuz, Ozensoy, Emrah, Toffoli, Daniele, Üstünel, Hande
Format Journal Article
LanguageEnglish
Published American Chemical Society 15.03.2012
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Summary: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.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp208790a