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.