Ab-initio study of Sr-doping effects on nitric oxide adsorption on the LaO (001) surface of LaFeO3

► Ab-initio study of the adsorption of the NO molecule on the (La,Sr)O (001) surface of (La,Sr)FeO3. ► Calculated adsorption energy is around − 1 eV on the (La,Sr)FeO3 surfaces. ► Calculated adsorption energy is around − 3.5 eV on the (La,Sr)FeO2.75 surfaces. ► Oxygen vacancy is created more easily on the surface of (La,Sr)FeO3 than LaFeO3. ► Enhancement of NO adsorption energy on the (La,Sr)FeO2.75 surface.