Abstract
• Au deposition on BaO(1 0 0) surfaces. • Ionic interaction prevails in the deposition of Au on oxygen defective BaO(1 0 0) surfaces. • F S + vacancy seems to change significantly the interaction energy of NO with the Au doped BaO(1 0 0) surfaces. • Oxygen vacancies could play an important role in the NO activation on doped BaO(1 0 0) surfaces. A periodic density functional approach has been used in order to explore the interaction of NO with undoped and Au doped BaO(1 0 0) surface. Due to oxygen vacancies increase the interaction between the doping metal and the surface, F S and F S + vacancies were studied and compared with the results obtained on the undefected doped BaO(1 0 0). Our results indicate that the high basicity of the BaO surface, besides the electron density changes produced by the oxygen vacancies, modify considerably how the Au atom interacts with the surface increasing the ionic character of the interaction. F S vacancy shows to be a promise center to activate de NO bond on the BaO(1 0 0) surface.
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