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.

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