Show simple item record

contributor authorعالیه مهران فرen
contributor authorمحمد ایزدیارen
contributor authorAliyeh Mehranfarfa
contributor authorMohammad Izadyarfa
date accessioned2020-06-06T13:24:15Z
date available2020-06-06T13:24:15Z
date issued2015
identifier urihttps://libsearch.um.ac.ir:443/fum/handle/fum/3353464?locale-attribute=fa&show=full
description abstractDue to the suitable possibility of the hydrogen storage applications in the liquid organic hydrogen carriers (LOHCs), a systematic analysis of the chemisorption pathway of hydrogen on N–ethylcarbazole doped fullerene (NEC@C60) is given. In this study, we have investigated the nine steps of adding

hydrogen onto the NEC@C60 using the B3LYP/6-31G (d) level of theory in the gas phase and decalin. Based on the potential energy diagrams, Steps 5 and 9 were considered as the rate determining steps in the gas phase and decalin, respectively. Moreover, reducing the activation energy of decalin indicates solvent has an important role on the donor-acceptor interactions at the TSs. Atoms in molecules

analysis confirmed the covalent nature of the C-H bonds that was formed in the TSs by potential energy densities. Comparison between the pure NEC and NEC@C60 showed that the doping on the LOHCs improved the aspects of the kinetic viewpoint.
en
languageEnglish
titleN–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approachen
typeJournal Paper
contenttypeExternal Fulltext
subject keywordsFullereneen
subject keywordsHydrogen storageen
subject keywordsKineticen
subject keywordsMechanismen
subject keywordsN-ethylcarbazoleen
subject keywordsDopingen
journal titleRSC Advancesfa
pages49159-49167
journal volume5
journal issue1
identifier linkhttps://profdoc.um.ac.ir/paper-abstract-1048070.html
identifier articleid1048070


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record