| 초록 |
Liquid organic hydrogen carriers (LOHC) are potentially interesting hydrogen storage materials because of their reversible hydrogen storage properties. Though a variety of different substances has been extensively investigated, there is not enough study on thermodynamics. In this work, the reaction enthalpies of dehydrogenation for carbazole-based compounds were calculated by Density Functional Theory and COnductor like Screening MOdel for Real Solvents method. In addition, hydrogenation/dehydrogenation reaction was performed to verify the reversibility of LOHCs. The product was analyzed by Nuclear Magnetic Resonance and Infrared spectroscopy. These results provide an evaluation of the feasibility of proposed hydrogen storage candidate and suggest the direction of molecular design for hydrogen storage materials. |
