Adsorption and dissociation of dinitrogen on mono-metallic and bimetallic dimers

Abstract

This paper deals with Density Functions Theory (DFT) based theoretical investigation of the dissociation of strong N–N triple bond of dinitrogen (N2). Mono-metallic and bimetallic dimers of selected transition metals (Zr, Nb, Hf, and Ta) are used as adsorbent. The dissociation of N–N bond is found to be strongly dependent on orientation of N–N axis with respect to the axis of the adsorbent dimer. N–N axis perpendicular to dimer axis has been found to be suitable for dissociative adsorption of dinitrogen. Apart from orientation the combination of two different transition metal atoms in the dimer also has significant effect in the elongation and dissociation of N–N bond. Our study shows even 2-atom clusters (dimers) of these transition metals are capable of breaking N–N triple bond.