01360nas a2200157   4500008004100000245008600041210006900127260000800196300001600204490000700220520080100227100001801028700001601046700002601062856011401088       2016                        eng d00aN-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support0 aN2 activation on Al metal clusters catalyzing role of BNdoped gr  cOCT  a27721-277270 v183 aThe successful sustenance of life demands an ambient abiotic process for N-2 activation and dissociation. The Bosch-Haber process remains the only abiotic and synthetic means for N-2 activation and its fixation. Metal nanoclusters have been recently reported for activating molecular nitrogen. Interestingly, the metal clusters explored so far for N-2 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 N-2 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.1 aKumar, Deepak1 aPal, Sourav1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/n-2-activation-al-metal-clusters-catalyzing-role-bn-doped-graphene-support