Issue 61, 2015

N-Ethylcarbazole-doped fullerene as a potential candidate for hydrogen storage, a kinetics approach

Abstract

Due to the suitable possibility of hydrogen storage applications in 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 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 the solvent has an important role on the donor–acceptor interactions at the transition states (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 from the kinetic viewpoint.

Graphical abstract: N-Ethylcarbazole-doped fullerene as a potential candidate for hydrogen storage, a kinetics approach

Supplementary files

Article information

Article type
Paper
Submitted
18 May 2015
Accepted
26 May 2015
First published
26 May 2015

RSC Adv., 2015,5, 49159-49167

Author version available

N-Ethylcarbazole-doped fullerene as a potential candidate for hydrogen storage, a kinetics approach

A. Mehranfar and M. Izadyar, RSC Adv., 2015, 5, 49159 DOI: 10.1039/C5RA09264G

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