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 71-78

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

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

More information

Created

10/7/2017