Computational studies of adsorption of dinitrogen over the group 8 metal-borazine complexes

Activation of small molecules is one of the important research topics for last decade. Activation of nitrogen is one among the important small molecule. This work presents a DFT study of the adsorption properties of nitrogen molecule over group 8 metal-borazine complex. Using B3LYP theory and 6-31G*/LANL2DZ basis sets, the different mode of adsorption of dinitrogen over the metal-borazine complex has been studied. In all the case, dinitrogen has adsorbed over the metal-borazine complex without undergoing any deformation and decomposition. Vibrational analysis, NPA and FMOs analysis afford significant understanding into their bonding and reactivity pattern. All the complexes show very strong binding towards dinitrogen and lead to activation of nitrogen molecule with less energy barrier. It has been observed that dinitrogen is highly activated in the case of Os-complex. The results show that group 8 metal-borazine complexes are a potential nitrogen trapper and good choice of complexes for activating the nitrogen molecule.