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

TL;DR

This study uses first-principles calculations to show that tensile strain stabilizes aluminum atoms on graphene oxide nanosheets, significantly enhancing their capacity to store ammonia molecules.

Contribution

It reveals that tensile strain stabilizes Al on GO by strengthening C-O bonds, enabling effective NH3 storage, which is a novel insight into strain-engineered functionalization.

Findings

Tensile strain stabilizes Al ad-atoms on GO.

Strained Al-GO binds up to 6 NH3 molecules.

Unstrained Al-GO binds no NH3 molecules.

Abstract

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.