First-principles investigation of Nox and Sox adsorption on anatase-supported BaO and Pt overlayers

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dc.citation.epage6199en_US
dc.citation.issueNumber10en_US
dc.citation.spage6191en_US
dc.citation.volumeNumber116en_US
dc.contributor.authorHummatov, R.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorOzensoy, E.en_US
dc.contributor.authorToffoli, D.en_US
dc.contributor.authorÜstünel, H.en_US
dc.date.accessioned2015-07-28T12:04:40Z
dc.date.available2015-07-28T12:04:40Z
dc.date.issued2012en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractWe 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.en_US
dc.identifier.doi10.1021/jp208790aen_US
dc.identifier.eissn1932-7455
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/13126
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp208790aen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.titleFirst-principles investigation of Nox and Sox adsorption on anatase-supported BaO and Pt overlayersen_US
dc.typeArticleen_US
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