Small-pore hydridic frameworks store densely packed hydrogen

Oh, Hyunchul; Tumanov, Nikolay; Ban, Voraksmy; Li, Xiao; Richter, Bo; Hudson, Matthew R.; Brown, Craig M.; Iles, Gail N.; Wallacher, Dirk; Jorgensen, Scott W.; Daemen, Luke; Balderas-Xicohténcatl, Rafael; Cheng, Yongqiang; Ramirez-Cuesta, Anibal J.; Heere, Michael; Posada-Pérez, Sergio; Hautier, Geoffroy; Hirscher, Michael; Jensen, Torben R.; Filinchuk, Yaroslav

doi:10.1038/s41557-024-01443-x

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Small-pore hydridic frameworks store densely packed hydrogen

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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 H 2 and 0.66 N 2 per Mg(BH 4 ) 2 . Molecular hydrogen is packed extremely densely, with about twice the density of liquid hydrogen (144 g H 2 per litre of pore volume). We found a penta-dihydrogen cluster where H 2 molecules in one position have rotational freedom, whereas H 2 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.

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Oh, Hyunchul, Tumanov, Nikolay, Ban, Voraksmy, Li, Xiao, Richter, Bo, Hudson, Matthew R., Brown, Craig M., Iles, Gail N., Wallacher, Dirk, Jorgensen, Scott W., Daemen, Luke, Balderas-Xicohténcatl, Rafael, Cheng, Yongqiang, Ramirez-Cuesta, Anibal J., Heere, Michael, Posada-Pérez, Sergio, Hautier, Geoffroy, Hirscher, Michael, Jensen, Torben R., Filinchuk, Yaroslav. 2024-02-06. Small-pore hydridic frameworks store densely packed hydrogen. https://doi.org/10.1038/s41557-024-01443-x

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