Abstract
Minimum energy path for the dissociative adsorption of N2 on MgO surface doped with two W atoms. The figures in the brackets represent N–N bond lengths in Angstrom for the corresponding images. The dotted line between the points are drawn for the sake of better visualization.
Dinitrogen adsorbed almost molecularly (non-dissociative) in the first figure has to overcome the activation barrier of 1.43eV for the dissociative adsorption shown in the last figure. [Display omitted]
•Dissociative adsorption of dinitrogen on Ta, W and Re doped MgO surface.•Activation barrier for dissociative adsorption of dinitrogen on W doped MgO surface is 1.43eV.•The TM (Ta,W,Re) doped MgO surface is found to be suitable candidate for dinitrogen activation and adsorption.
The adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO(100) surface has been studied employing density functional theory. It is found that all these transition metals (TM) on MgO(100) surface are capable of adsorbing dinitrogen (N2), however there is no dissociative adsorption of N2 on single transition metal dopant. When two TM atoms are doped on MgO(100) 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 N2 molecule approaching the dopant site.