title: Toward a realistic description of NO(x) storage in BaO: the aspect of BaCO3.
abstract: NO(x) storage over hexagonal BaCO3(110) is investigated using first-principles calculations. Special focus is put on the importance of surface decarbonation. Upon decarbonation, supported BaO quasi-molecules are formed and a small drive toward (BaO)n cluster formation is predicted. Introduction of NO2 makes the decarbonation energetically relevant, while forming NO2-BaO-NO2 units, on the decarbonated surface. With this configuration, it is possible to replace all surface carbonates with nitrites and nitrates, forming a BaCO3 supported BaNO3NO2 overlayer. Thermodynamic considerations are employed to elaborate on the thermal stability of the formed NO(x) overlayers.
authors.affiliation: Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Peter
authors.initials: P
authors.lastname: Broqvist
authors.forename: Itai
authors.initials: I
authors.lastname: Panas
authors.forename: Henrik
authors.initials: H
authors.lastname: Grönbeck