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Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage

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.The binding energy of Al ad-atom on GO is found to be a false indicator of its stability.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,C-O bond strength is found to be the correct index for Al's stability.Optimally strained Al-functionalized GO binds up to 6 NH3 molecules,while it binds no NH3 molecule in unstrained condition.

preprint2012arXivOpen access
Yunguo LiAbir De SarkarBiswarup PathakRajeev Ahuja
cond-mat.mtrl-sciphysics.comp-phphysics.chem-ph
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Yunguo LiAbir De SarkarBiswarup PathakRajeev Ahuja

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