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N2 activation on Al metal clusters: catalyzing role of BN-doped graphene supportElectronic supplementary information (ESI) available: Details of computational methods, figures of optimized structures and Cartesian coordinates of optimized structures. See DOI: 10.1039/c6cp03342c

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. Intere...

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Bibliographic Details
Main Authors: Kumar, Deepak, Pal, Sourav, Krishnamurty, Sailaja
Format: Article
Language:English
Online Access:Get full text
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Summary: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. We propose a potential catalytic system for the pre-dissociation of molecular nitrogen, viz. supported Al clusters.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp03342c