@article {43446,
	title = {N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support},
	journal = {Physical Chemistry Chemical Physics},
	volume = {18},
	year = {2016},
	month = {OCT},
	pages = {27721-27727},
	abstract = {The 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.},
	doi = {10.1039/c6cp03342c},
	author = {Kumar, Deepak and Pal, Sourav and Krishnamurty, Sailaja}
}
