Scientific article

The mechanism of Mg2+ conduction in ammine magnesium borohydride promoted by a neutral molecule

Published inPhysical Chemistry Chemical Physics, vol. 22, no. 17, p. 9204-9209
Publication date2020

Light weight and cheap electrolytes with fast multi-valent ion conductivity can pave the way for future high-energy density solid-state batteries, beyond the lithium-ion battery. Here we present the mechanism of Mg-ion conductivity of monoammine magnesium borohydrides, Mg(BH4)2·NH3. Density functional theory calculations (DFT) reveal that the neutral molecule (NH3) in Mg(BH4)2·NH3 is exchanged between the lattice and interstitial Mg2+ facilitated by a highly flexible structure, mainly owing to a network of di-hydrogen bonds, and the versatile coordination of the BH4 ligand. DFT shows that di-hydrogen bonds in inorganic matter and hydrogen bonds in bio-materials have similar bond strengths and bond lengths. As a result, the Mg-ion conductivity is dramatically improved at moderate temperature, e.g. sigma(Mg2+) = 3.3×10–4 S cm–1 at T = 80 °C for Mg(BH4)2·NH3, which is approximately 8 orders of magtitude higher than that of Mg(BH4)2. Our results may inspire a new approach for design and discovery of unprecedented multivalent ion conductors.

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Citation (ISO format)
YAN, Yigang et al. The mechanism of Mg<sup>2+</sup> conduction in ammine magnesium borohydride promoted by a neutral molecule. In: Physical Chemistry Chemical Physics, 2020, vol. 22, n° 17, p. 9204–9209. doi: 10.1039/D0CP00158A
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Article (Published version)
ISSN of the journal1463-9076

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