Toward a Realistic Description of NOxStorage in BaO: The Aspect of BaCO3
Artikel i vetenskaplig tidskrift, 2005

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.


Peter Broqvist

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Itai Panas

Chalmers, Kemi- och bioteknik, Oorganisk miljökemi

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Journal of Physical Chemistry B

Vol. 109 9613-9621


Fysikalisk kemi