NOx storage on BaO: theory and experiment
Journal article, 2004
We review our understanding of the NO2 interaction with BaO. The presented picture has evolved from calculations using the density functional theory, reactor measurements and vibrational spectroscopy of surface species during NO2 storage on a BaO/Al2O3 catalyst and BaO powder. The DFT calculations predict nitrite formation on the BaO(1 0 0) surface upon NO2 adsorption. A particular stable adsorption configuration is a nitrate-nitrite pair geometry, with the nitrate bonded to a barium cation and the nitrite involving a surface oxygen anion. This configuration is supported by vibrational spectroscopy. Only nitrite formation is observed for NO exposure to BaO powder at low temperatures, whereas signatures at similar to250degreesC reveal the formation of surface nitrates. Continuous NO2 adsorption at this temperature results in surface Ba(NO3)(2), as well as bulk Ba(NO3)(2), formation.
Adsorption
Surface Properties
Surface
Earth-Metal-Oxides
Cluster
3-Way Catalyst
Chemistry
CPMD
Generalized Gradient Approximation
Reduction Catalyst
NOx Storage
Electronic-Properties
BaO
DFF
Slab
Vibrational Properties
MGO
DRIFT
SOX
Author
Peter Broqvist
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
Henrik Grönbeck
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
Erik Fridell
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
Itai Panas
Chalmers, Department of Environmental Inorganic Chemistry
Catalysis Today
0920-5861 (ISSN)
Vol. 96 1-2 71-78Driving Forces
Sustainable development
Areas of Advance
Nanoscience and Nanotechnology
Transport
Energy
Materials Science
Subject Categories
Physical Sciences
Other Environmental Engineering
Chemical Sciences
Roots
Basic sciences
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
DOI
10.1016/j.cattod.2004.05.009