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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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Main Authors: | , , |
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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. |
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ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/c6cp03342c |