Title : ( N-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier )
Authors: Mohammad Izadyar , Aliyeh Mehranfar ,
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Abstract
Here, we have performed first principle calculations at the B3LYP/6-311++G(d,p) level. The mechanism of hydrogen storage on NEC@fullerene (NEC@C60) have been examined via six separated steps. Based on the calculations, it is confirmed that third step of the hydrogenation is the rate determine step. Activation energy for the third step of NEC@C60 is 97.2 kcal.mol-1 in the gas phase. CPCM calculations showed that decalin reduced the activation energy to 81.65 kcal.mol-1 and increase in the steric hindrance of alkyl chain on NEC, hydrogen storage becomes less favorable. Finally, hydrogen storage comparison between NEC, fullerene and NEC@C60 indicates that the presences of fullerene and decalin decrease the activation barrier for the hydrogen storage process. Accordingly, increase in the hydrogen storage rate of NEC in nano-cage makes it a novel hydrogen storage media for practical applications.
Keywords
Fullerene; Hydrogen storage; Liquid carrier
@inproceedings{paperid:1047168,
author = {Izadyar, Mohammad and Mehranfar, Aliyeh},
title = {N-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier},
booktitle = {Asian nano Congress 2015},
year = {2015},
location = {Kish, IRAN},
keywords = {Fullerene; Hydrogen storage; Liquid carrier},
}
%0 Conference Proceedings
%T N-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier
%A Izadyar, Mohammad
%A Mehranfar, Aliyeh
%J Asian nano Congress 2015
%D 2015
