Change search
ReferencesLink to record
Permanent link

Direct link
Calcium doped graphane as a hydrogen storage material
Show others and affiliations
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 100, no 18, 183902- p.Article in journal (Refereed) Published
Abstract [en]

On the basis of first principle density functional theory, we have studied the stability, electronic structure, and hydrogen storage capacity of a monolayer calcium doped graphane (CHCa). The stability of CHCa was further investigated using the ab initio molecular dynamics study. The binding energy of Ca on graphane sheet was found to be higher than its bulk cohesive energy, which indicates the stability of CHCa. It was observed that with a doping concentration of 11.11% of Ca on graphane sheet, a reasonably good H-2 storage capacity of 6 wt. % could be attained. The adsorption energies of H-2 were found to be 0.1 eV, within the range of practical H-2 storage applications.

Place, publisher, year, edition, pages
2012. Vol. 100, no 18, 183902- p.
Keyword [en]
Adsorption, Binding energy, Density functional theory, Electronic structure, Graphene, Hydrogen storage, Molecular dynamics, Monolayers
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-100945DOI: 10.1063/1.4710526ISI: 000303598600068ScopusID: 2-s2.0-84862526806OAI: diva2:546039
QC 20120822Available from: 2012-08-22 Created: 2012-08-22 Last updated: 2012-08-22Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Applied Material Physics
In the same journal
Applied Physics Letters
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 20 hits
ReferencesLink to record
Permanent link

Direct link