Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
2013 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 102, no 24, 243905- p.Article in journal (Refereed) Published
Strain effects on the stabilization of Al ad-atom on graphene oxide (GO) nanosheet as well as its implications for NH3 storage have been investigated using first-principles calculations. Tensile strain is found to be very effective in stabilizing the Al ad-atom on GO. It strengthens the C-O bonds through an enhanced charge transfer from C to O atoms. Interestingly, Al's stability is governed by the bond strength of C-O rather than that of Al-O. Optimally strained Al-functionalized GO binds up to 6 NH3 molecules, while it binds no NH3 molecule in unstrained condition.
Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2013. Vol. 102, no 24, 243905- p.
First-principles calculation, Functionalizations, Graphene oxide nanosheet, Graphene oxide nanosheets, Strain effect
IdentifiersURN: urn:nbn:se:kth:diva-125578DOI: 10.1063/1.4811494ISI: 000320962400116ScopusID: 2-s2.0-84879827998OAI: oai:DiVA.org:kth-125578DiVA: diva2:639797
QC 201308092013-08-092013-08-092013-08-09Bibliographically approved