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Mechanistic insights into the remarkable catalytic activity of nanosized Co@C composites for hydrogen desorption from the LiBH4–2LiNH2 system

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Abstract

In this work, we demonstrate a first attempt at understanding the catalytic mechanism of nanosized Co in reducing the dehydrogenation temperature of the Li–B–N–H hydrogen storage system by experimental observation and theoretical calculation. A nanosized Co@C composite (Co particles <10 nm) is successfully synthesized by casting a furfuryl alcohol-filled, Co-based metal–organic framework, MOF-74(Co), at 700 °C. Adding small quantities of the prepared nanosized Co@C composite significantly reduces the dehydrogenation temperature of the LiBH4–2LiNH2 system. The 5 wt% Co@C-containing sample releases approximately 10.0 wt% hydrogen at 130–230 °C with a peak temperature of 210 °C, which is reduced by 125 °C from that of the pristine sample. During hydrogen desorption, nanosized Co remains in the metallic state and only works as a catalyst to reduce the kinetic barriers of hydrogen release from the LiBH4–2LiNH2 system. Ab initio calculations reveal that the presence of a Co catalyst induces a redistribution of charge, which not only weakens the chemical H–B bonding but also enhances the electrostatic interactions between Hδ+ in the NH2 groups and Hδ in the BH4 groups, consequently reducing the energy barriers for the formation of H2 molecules. This explains the low-temperature dehydrogenation behaviour of the Co-catalysed Li–B–N–H systems.

Graphical abstract: Mechanistic insights into the remarkable catalytic activity of nanosized Co@C composites for hydrogen desorption from the LiBH4–2LiNH2 system

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Publication details

The article was received on 01 Feb 2017, accepted on 30 Mar 2017 and first published on 31 Mar 2017


Article type: Paper
DOI: 10.1039/C7CY00192D
Citation: Catal. Sci. Technol., 2017, Advance Article
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    Mechanistic insights into the remarkable catalytic activity of nanosized Co@C composites for hydrogen desorption from the LiBH4–2LiNH2 system

    Y. Zhang, Z. Lan, N. Jian, Z. Ren, J. Hu, M. Gao, H. Pan, Y. Lu and Y. Liu, Catal. Sci. Technol., 2017, Advance Article , DOI: 10.1039/C7CY00192D

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