NOx Adsorption on ATiO(3)(001) Perovskite Surfaces
Journal article, 2015

Density functional theory calculations have been used to explore NO adsorption on perovskite oxides surfaces ATiO(3)(001) with A = Ca, Sr, Ba. NO adsorbs weakly on all facets with no apparent A-ion dependence, whereas NO2 adsorbs preferably over AO-terminated surfaces with adsorption energies that correlate with the ionization potentials of the alkaline earth atoms. Simultaneous adsorption of NO and NO2 is found to substantially enhance the stability of the adsorbates owing to an oxide mediated electron-pairing mechanism. Stabilization is also predicted for NO/O-2 adsorption, and it is suggested that the presence of oxygen favors the formation of nitrite/nitrate pairs. It is found that the NOx adsorption properties can be modified by mixing alkaline earth cations in the perovskite framework. The results are put in context by comparison with NOx adsorption on the corresponding (001) facets of alkaline earth metal oxides and TiO2(110).


Brita Abrahamsson

Chalmers, Applied Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Applied Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 119 32 18495-18503

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)



Materials Science

Subject Categories

Materials Engineering


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)



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