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

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      Author(s)
      Hummatov, R.
      Gülseren, O.
      Ozensoy, E.
      Toffoli, D.
      Üstünel, H.
      Date
      2012
      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
      Article
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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.
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      http://hdl.handle.net/11693/13126
      Published Version (Please cite this version)
      http://dx.doi.org/10.1021/jp208790a
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