N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support

Literature Information

Publication Date 2016-09-21
DOI 10.1039/C6CP03342C
Impact Factor 3.676
Authors

Deepak Kumar, Sourav Pal, Sailaja Krishnamurty


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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.

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DOI: 10.1039/C4CP90091J

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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