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Appl. Phys. Lett. 102, 243905 (2013).
Yunguo Li, Abir De Sarkar*, Biswarup Pathak, Rajeev Ahuja.
Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden and
Department of Physics, Central University of Rajasthan, NH-8, Bandarsindri, Rajasthan 305801, India and
Department of Chemistry, Indian Institute of Technology, Indore 452017, India and
Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden.
Current affiliation of the corresponding author (Abir De Sarkar): Institute of Nano Science and Technology, Habitat Centre, Phase-X, Sector-64, Mohali, Punjab – 160062, India.
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. 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.
© 2013 AIP Publishing LLC
Additional Information
Carbon nanostructures were initially considered to be promising candidates for a large array of applications, e.g., energy storage, catalysis, molecular sensors, biomedicine, nanotechnology. However, in pristine form, they were found to be chemically inert, which necessitated their functionalization with metal dopant/ad-atoms in order to enable them for various practical applications. In this article, we have demonstrated the efficacy of strain in stabilizing the binding of metal ad-atoms to graphene oxide nanosheet. In strain-free condition, Al ad-atom is found to be unstable on graphene oxide nanosheet and the Al-functionalized graphene oxide nanosheet is unable to bind even a single NH3 molecule. However, under an optimal magnitude of mechanically applied strain, it is able to bind up to 6 NH3 molecules with good binding energies.
Figure Legend
Differential charge density plot of a single NH3 molecule adsorbed on optimally strained Al-functionalized graphene oxide nanosheet (Side and Top views)
