Small-Pore Hydridic Frameworks Store Densely Packed Hydrogen

Published

February 6, 2024

Author(s)

Hyunchul Oh, Nikolay Tumanov, Voraksmy Ban, Xiao Li, Bo Richter, Matthew Hudson, Craig Brown, Gail Iles, Dirk Wallacher, Scott Jorgensen, Luke Daemen, Rafael Balderas-Xicohtencatl, Yongqiang Cheng, Anibal Ramirez-Cuesta, Michael Heere, Sergio Posada-Perez, Geoffroy Hautier, Michael Hirscher, T. Jensen, Yaroslav Filinchuk

Abstract

Nanoporous materials have attracted great attention for gas storage, but achieving high volumetric storage capacity remains a challenge. Here, by using neutron powder diffraction, volumetric gas adsorption, inelastic neutron scattering and first-principles calculations, we investigate a magnesium borohydride framework that has small pores and a partially negatively charged non-flat interior for hydrogen and nitrogen uptake. Hydrogen and nitrogen occupy distinctly different adsorption sites in the pores, with very different limiting capacities of 2.33 H2 and 0.66 N2 per Mg(BH4)2. Molecular hydrogen is packed extremely densely, with about twice the density of liquid hydrogen (144 g H2 per litre of pore volume). We found a penta-dihydrogen cluster where H2 molecules in one position have rotational freedom, whereas H2 molecules in another position have a well-defined orientation and a directional interaction with the framework. This study reveals that densely packed hydrogen can be stabilized in small-pore materials at ambient pressures.

Citation

Nature Chemistry

Volume

16

Pub Type

Journals

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Keywords

hydrogen storage, neutron diffraction, inelastic neutron scattering

Citation

Oh, H. , Tumanov, N. , Ban, V. , Li, X. , Richter, B. , Hudson, M. , Brown, C. , Iles, G. , Wallacher, D. , Jorgensen, S. , Daemen, L. , Balderas-Xicohtencatl, R. , Cheng, Y. , Ramirez-Cuesta, A. , Heere, M. , Posada-Perez, S. , Hautier, G. , Hirscher, M. , Jensen, T. and Filinchuk, Y. (2024), Small-Pore Hydridic Frameworks Store Densely Packed Hydrogen, Nature Chemistry, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=933931 (Accessed October 13, 2025)