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

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@C-60) is given. In this study, we have investigated the nine steps of adding hydrogen onto NEC@C-60 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@C-60 showed that the doping on the LOHCs improved the aspects from the kinetic viewpoint.