N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support

Abstract

The successful sustenance of life demands an ambient abiotic process for N₂ activation and dissociation. The Bosch–Haber process remains the only abiotic and synthetic means for N₂ activation and its fixation. Metal nanoclusters have been recently reported for activating molecular nitrogen. Interestingly, the metal clusters explored so far for N₂ activation are free clusters and, hence, are practically not applicable by experimental chemists. Using density functional theory (DFT) based methodology, we propose a potential catalytic system for di-nitrogen activation, viz. supported Al clusters. Al clusters supported on BN doped graphene sheets are seen to activate N₂ molecule with a red shift in the N–N stretching frequency up to 874 cm⁻¹ with activation barriers as low as 1.14 eV.