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https://dspace.iiti.ac.in/handle/123456789/9426
| Title: | Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage |
| Authors: | Pathak, Biswarup |
| Keywords: | First-principles calculation;Functionalizations;Graphene oxide nanosheet;Graphene oxide nanosheets;Strain effect;Atoms;Calculations;Graphene;Molecules;Stabilization;Aluminum |
| Issue Date: | 2013 |
| Citation: | Li, Y., De Sarkar, A., Pathak, B., & Ahuja, R. (2013). Strain-induced stabilization of al functionalization in graphene oxide nanosheet for enhanced NH3 storage. Applied Physics Letters, 102(24) doi:10.1063/1.4811494 |
| 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. |
| URI: | https://doi.org/10.1063/1.4811494 https://dspace.iiti.ac.in/handle/123456789/9426 |
| ISSN: | 0003-6951 |
| Type of Material: | Journal Article |
| Appears in Collections: | Department of Chemistry |
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