Calcium doped graphane as a hydrogen storage material
2012 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 100, no 18, 183902- p.Article in journal (Refereed) Published
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.
Adsorption, Binding energy, Density functional theory, Electronic structure, Graphene, Hydrogen storage, Molecular dynamics, Monolayers
IdentifiersURN: urn:nbn:se:kth:diva-100945DOI: 10.1063/1.4710526ISI: 000303598600068ScopusID: 2-s2.0-84862526806OAI: oai:DiVA.org:kth-100945DiVA: diva2:546039
QC 201208222012-08-222012-08-222012-08-22Bibliographically approved