Unveiling the dehydrogenation mechanism of 1,1,6,6-tetracyclohexylhexane: A first-principles study

Abstract

Liquid organic hydrogen carriers (LOHCs) have been attractive as the technology to decarbonize the mobility sector. In this work, the dehydrogenation of 1,1,6,6-tetracyclohexylhexane (7.29 wt% H2) was explored using various DFT-based approaches. The effect of BN substitution on the dehydrogenation was explored based on the changes in the dehydrogenation energies in response to BN substitution. The BN substitution was shown to clearly lower the dehydrogenation energy. The energy barrier for dehydrogenation was also found to be influenced by the BN substitution. The dehydrogenated system was found to possess a lower HOMO-LUMO gap than the hydrogenated one, showing the chemical reactivity of the dehydrogenated form of the studied LOHC.