DFT study on the NO oxidation on a flat gold surface model

► Depending on the reaction route, release of gaseous NO2 is limited by pre-adsorption of molecular oxygen on the surface. ► Oxidation of NO by molecular oxygen or by oxygen adatoms on Au(1 1 1) is facile. ► When interacting with the Au(1 1 1) surface, NO2 poisons the reaction of NO oxidation. ► Oxidation of NO by oxygen adatoms proceeds without energy barrier. ► Oxidation of NO by molecular oxygen leads to a ONOO four-atoms compound on the surface.