First-Principles Investigation of NOx and SOx Adsorption on Anatase-Supported BaO and Pt Overlayers

Date

2012-03-15

Author

Hummatov, Ruslan
GÜLSEREN, Oğuz
ÖZENSOY, EMRAH
Toffoli, Daniele
Toffoli, Hande

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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. Mono layers, 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.

Subject Keywords

Initio Molecular-Dynamics, Density-Functional Theory, Reduction Catalyst, Storage Materials, Surface-Energy, Pt/Bao/Al2o3, Morphology, Behavior, Oxides, Emissions

URI

https://hdl.handle.net/11511/42677

Collections

Department of Physics, Article