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Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2013 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 102, no 24, 243905- p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
First-principles calculation, Functionalizations, Graphene oxide nanosheet, Graphene oxide nanosheets, Strain effect
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-125578DOI: 10.1063/1.4811494ISI: 000320962400116Scopus ID: 2-s2.0-84879827998OAI: oai:DiVA.org:kth-125578DiVA: diva2:639797
Note

QC 20130809

Available from: 2013-08-09 Created: 2013-08-09 Last updated: 2017-12-06Bibliographically approved

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