Abstract
Liquid organic hydrogen carrier (LOHC) has been developed to overcome the low efficiency of conventional hydrogen storage methods. Although 2-[n-methylbenzyl]pyridine (MBP), one of dicyclohexylmethane derivatives, has been reported as a high-performance LOHC material, its dehydrogenation mechanism has yet to be fully understood. Here, we combine both experiments and theoretical calculations to comparatively elucidate the dehydrogenation mechanism of H12-MBP on Pd and Pt catalysts. The experimental results for hydrogen release from H12-MBP and H6-MBP show that Pd/Al2O3 has a faster initial hydrogen release rate than Pt/Al2O3. Density functional theory calculations reveal that the N-heteroatom in the pyridine ring has a significant effect on the adsorption of H12-MBP. In addition, the hydrogen migration in the pyridine ring serves as the rate-determining step, where the activation free energy of Pd(111) is lower than that of Pt(111). Our results provide insight into the dehydrogenation of heterocyclic compounds with a bridge structure on metal catalysts.
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