Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene
| Title | Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene |
| Publication Type | Journal Article |
| Year of Publication | 2021 |
| Authors | Samal, PParamita, Poonam,, Krishnamurty, S |
| Volume | 566 |
| Pagination | 150586 |
| Date Published | NOV |
| Type of Article | Article |
| ISSN | 0169-4332 |
| Keywords | Al clusters, Al12Li, C-3 defective graphene, DFT, Li Doping, N-2 activation, Red-shift |
| Abstract | Density Functional Theory (DFT) based methods are applied to examine the potential of lithium doped aluminium clusters consisting of 3-13 atoms for dinitmgen molecule activation in terms of N N bond length, redshift in N N bond stretching frequency, nitrogen interaction energy and frontier molecular orbitals analysis. The present work highlights the role of monovacant C-3 defective graphene as a support in fine tuning the catalytic activity of Li doped Al clusters for reduction of N-2. Fundamental insights to synergic binding of clusters with defective graphene is brought out and its role in enhancing activation of dinitmgen molecule is explained. Supported Aln-1Li clusters with six or more atoms are noted to be more active towards N-2 molecule activation as compared to the clusters without support. Dinitrogen molecule undergoes a maximum bond elongation of 1.56 angstrom corresponding to redshift of 1690 cm(-1) on Al7Li@graphene and Al12Li@graphene. This is maximum value reported in context of activation for N-2 molecule till date. |
| DOI | 10.1016/j.apsusc.2021.150586 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 6.707 |
Divison category:
Physical and Materials Chemistry