Abstract
Density functional theory calculations have been used to explore NOx adsorption on perovskite oxides surfaces ATiO3(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/O2 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).
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