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• W2080871781 abstract "NOx 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 NOx overlayers." @default.
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• W2080871781 date "2005-04-09" @default.
• W2080871781 modified "2023-10-12" @default.
• W2080871781 title "Toward a Realistic Description of NO<i>_x</i> Storage in BaO: The Aspect of BaCO₃" @default.
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• W2080871781 doi "https://doi.org/10.1021/jp050384l" @default.
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