| 초록 |
Liquid organic hydrogen carrier (LOHC) technology is one of the most promising hydrogen storage method for hydrogen economy. A 2-[N-methylbenzyl]pyridine (MBP), which has recently proposed by our research team as LOHC material, has a great catalytic performance and physical & chemical properties. However, there are no dehydrogenation mechanism studies of this material despite of an importance of mechanistic study for the enhancement of catalytic activity. In this study, we shed light on the MBP dehydrogenation mechanism, and then figured out roles of bridge carbon and heteroatom during the dehydrogenation reaction by using density functional theory calculations. In addition, we elucidated the reason why Pd and Pt catalysts have different catalytic behaviors from the perspective of the electronic structure and the most important factors for dehydrogenation. |
