RSC Advances, ( ISI ), Volume (5), No (1), Year (2015-6) , Pages (49159-49167)

Title : ( N–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach )

Authors: Aliyeh Mehranfar , Mohammad Izadyar ,

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Due 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.

Keywords

, Fullerene, Hydrogen storage, Kinetic, Mechanism, N-ethylcarbazole,
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@article{paperid:1048070,
author = {Mehranfar, Aliyeh and Izadyar, Mohammad},
title = {N–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach},
journal = {RSC Advances},
year = {2015},
volume = {5},
number = {1},
month = {June},
issn = {2046-2069},
pages = {49159--49167},
numpages = {8},
keywords = {Fullerene; Hydrogen storage; Kinetic; Mechanism; N-ethylcarbazole; Doping},
}

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%0 Journal Article
%T N–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach
%A Mehranfar, Aliyeh
%A Izadyar, Mohammad
%J RSC Advances
%@ 2046-2069
%D 2015

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