Density functional study of NO adsorption on undefected and oxygen defective Au-BaO(1Â 0Â 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, FS and FS+ 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. FS vacancy shows to be a promise center to activate de NO bond on the BaO(1 0 0) surface.