Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters
| Title | Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters |
| Publication Type | Journal Article |
| Year of Publication | 2017 |
| Authors | Kumar, D, Krishnamurty, S, Pal, S |
| Journal | Journal of Physical Chemistry C |
| Volume | 121 |
| Issue | 47 |
| Pagination | 26493-26498 |
| Date Published | NOV |
| Type of Article | Article |
| Abstract | The present work demonstrates dissociative adsorption of molecular hydrogen on supported and unsupported aluminum Wclusters (Al-n, n = 4-8, 13) using density functional theory based calculations. The studies reveal that the presence of a BN-doped graphene surface support reduces the dissociative adsorption barrier of the bond in molecular hydrogen on even atom clusters. In particular, supported Al-6 demonstrates a barrier-less dissociative adsorption toward the H-2 molecule. These results demonstrate the excellent potential of supported Al nanoparticles for hydrogen storage and also the potential of doped graphene systems are catalyzing supports. |
| DOI | 10.1021/acs.jpcc.7b07789 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 4.536 |
Divison category:
Physical and Materials Chemistry