N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support
| Title | N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support |
| Publication Type | Journal Article |
| Year of Publication | 2016 |
| Authors | Kumar, D, Pal, S, Krishnamurty, S |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 18 |
| Issue | 40 |
| Pagination | 27721-27727 |
| Date Published | OCT |
| 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 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 4.449 |
Divison category:
Physical and Materials Chemistry