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Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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
2013. Vol. 102, no 24, 243905- p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-205017DOI: 10.1063/1.4811494ISI: 000320962400116OAI: diva2:640485
Available from: 2013-08-13 Created: 2013-08-13 Last updated: 2013-09-26Bibliographically approved

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Ahuja, Rajeev
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