  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.

Materials Science;Chemical Physics;Computational Physics