Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study

TitleDissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study
Publication TypeJournal Article
Year of Publication2018
AuthorsKumar, D, Govindaraja, T, Krishnamurty, S, Kaliaperumal, S, Pal, S
JournalPhysical Chemistry Chemical Physics
Volume20
Issue41
Pagination26506-26512
Date PublishedNOV
Type of ArticleArticle
ISSN 1463-9076
Abstract

Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Al-n, n = 4-8 and 13) and monovacant defective graphene. The adsorption strength of the above-mentioned aluminium clusters is fivefold (approximate to 3 to 5 eV) higher on defective graphene as compared to the earlier reported values on non-defective graphene and BN-doped graphene. The Bader charge analysis and different charge densities reveal that this adsorption is driven by significant charge transfer from the Al clusters to defective graphene. Thus, chemisorbed Al clusters demonstrate high activity towards dissociative adsorption of molecular hydrogen.

DOI10.1039/c8cp05711g
Type of Journal (Indian or Foreign)

Foreign

Impact Factor (IF)

3.906

Divison category: 
Physical and Materials Chemistry