Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters

TitleDissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters
Publication TypeJournal Article
Year of Publication2017
AuthorsKumar, D, Krishnamurty, S, Pal, S
JournalJournal of Physical Chemistry C
Volume121
Issue47
Pagination26493-26498
Date PublishedNOV
Type of ArticleArticle
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.

DOI10.1021/acs.jpcc.7b07789
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

4.536

Divison category: 
Physical and Materials Chemistry