Toward a realistic description of NO(x) storage in BaO: the aspect of BaCO3.
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.
Broqvist
Peter
P
Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
Panas
Itai
I
Grönbeck
Henrik
H