Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface

Abstract

a b s t r a c tThe adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO(1 0 0) surface has been studied employing density functional theory. It is found that all these transition metals (TM) on MgO(1 0 0) surface are capable of adsorbing dinitrogen (N 2 ), however there is no dissociative adsorption of N 2 on single transition metal dopant. When two TM atoms are doped on MgO(1 0 0) surface, dissociative adsorption of dinitrogen occurs in all the three cases. Whether the dissociation is spontaneous or is it associated with activation barrier depends on the orientation of N 2 molecule approaching the dopant site.