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Evaluation of acetophenone as a novel alcohol-cycloalkane bifunctional liquid organic hydrogen carrier (LOHC).

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Title: Evaluation of acetophenone as a novel alcohol-cycloalkane bifunctional liquid organic hydrogen carrier (LOHC).
Authors: D'Ambra, Florian1 (AUTHOR) florian.dambra@cea.fr, Levy, Julia1 (AUTHOR), Hajiyev, Parviz1 (AUTHOR), Cantat, Thibault2 (AUTHOR), Gébel, Gérard1 (AUTHOR), Faucheux, Vincent1 (AUTHOR), Nicolas, Emmanuel1,2 (AUTHOR) emmanuel.nicolas@cea.fr
Source: International Journal of Hydrogen Energy. Oct2023, Vol. 48 Issue 85, p33207-33222. 16p.
Subjects: Liquid hydrogen, Lithium borohydride, Aluminum oxide, Acetophenone, Heterogeneous catalysts, Hydrogen storage
Abstract: In this contribution, we propose the couple 1-Cyclohexylethanol/Acetophenone as a new biobased and bifunctional LOHC. This material shows promises for hydrogen storage by DFT modelling, while commercial catalysts were identified to carry out both hydrogenation and dehydrogenation: Ru/Al 2 O 3 was found to catalyse the complete hydrogenation of the LOHC at 115 °C in 2 h with 98% selectivity and, for the first time, Pt/C carries out the dehydrogenation at 205 °C in 36 h with total conversion but with a limited Degree of Dehydrogenation of 72%. The system was cycled three times during which up to 50% of the total hydrogen capacity was exploited, stable after 3 cycles. Kinetics experiments and DFT modelling of the reactions intermediates show that a system pairing C–O and C–C bonds is prone to degradation, due to side-reactions initiated by the O-moiety and the reversible hydrogenation of the C O bond during the dehydrogenation step. [Display omitted] • 1-Cyclohexylethanol/Acetophenone was proposed as a new biobased bifunctional LOHC. • Full hydrogenation and dehydrogenation were achieved with heterogeneous catalysts. • Energies of activation of each function was measured during the dehydrogenation. • Up to 53% of the total hydrogen capacity was exploited during the cycling. • DFT modelling rationalized the dehydrogenation pathway and degradation products. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:In this contribution, we propose the couple 1-Cyclohexylethanol/Acetophenone as a new biobased and bifunctional LOHC. This material shows promises for hydrogen storage by DFT modelling, while commercial catalysts were identified to carry out both hydrogenation and dehydrogenation: Ru/Al 2 O 3 was found to catalyse the complete hydrogenation of the LOHC at 115 °C in 2 h with 98% selectivity and, for the first time, Pt/C carries out the dehydrogenation at 205 °C in 36 h with total conversion but with a limited Degree of Dehydrogenation of 72%. The system was cycled three times during which up to 50% of the total hydrogen capacity was exploited, stable after 3 cycles. Kinetics experiments and DFT modelling of the reactions intermediates show that a system pairing C–O and C–C bonds is prone to degradation, due to side-reactions initiated by the O-moiety and the reversible hydrogenation of the C O bond during the dehydrogenation step. [Display omitted] • 1-Cyclohexylethanol/Acetophenone was proposed as a new biobased bifunctional LOHC. • Full hydrogenation and dehydrogenation were achieved with heterogeneous catalysts. • Energies of activation of each function was measured during the dehydrogenation. • Up to 53% of the total hydrogen capacity was exploited during the cycling. • DFT modelling rationalized the dehydrogenation pathway and degradation products. [ABSTRACT FROM AUTHOR]
ISSN:03603199
DOI:10.1016/j.ijhydene.2023.05.024