期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 18, 期 40, 页码 27721-27727出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp03342c
关键词
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资金
- UGC
- High Performance Computing facility at CSIR-CECRI, Karaikudi
- MSM project [CSC-0129]
- J. C. Bose Fellowship of DST
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.
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