The nature of NOx species on BaO(100): An ab initio molecular dynamics study
Journal article, 2005

The dynamics of NO., species adsorbed on BaO(100) have been investigated with ab initio molecular dynamics simulations at a temperature of 300 degrees C. Nitrites are found to continuously interconvert between different adsorption configurations. For both nitrites and nitrates, diffusion events between anion sites are observed. These findings support the use of spillover mechanisms often postulated in mechanistic models of catalysts based on the NO, storage and reduction concept. The large number of possible adsorption configurations are reflected in broad calculated vibrational signatures. These results explain the corresponding property observed in experimental infrared measurements of NO, species on BaO. The dynamic response of the BaO(100) surface is found to strongly depend on the nature of the surface- adsorbate interaction. The largest distortions are predicted for nitrite adsorption

STORAGE

BAO

SOX

ENGINE

CATALYSTS

MGO(100) SURFACE

ADSORPTION

CHEMISTRY

: EARTH-METAL-OXIDES

Author

Peter Broqvist

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Itai Panas

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Journal of Physical Chemistry B

1520-6106 (ISSN) 1520-5207 (eISSN)

Vol. B109 15410-15416

Subject Categories

Environmental Sciences

More information

Created

10/8/2017