Small-pore hydridic frameworks store densely packed hydrogen

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

doi:10.1038/s41557-024-01443-x

Small-pore hydridic frameworks store densely packed hydrogen

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

^*Corresponding author af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

14 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	Nature Chemistry
Vol/bind	16
Nummer	5
Sider (fra-til)	809-816
Antal sider	8
ISSN	1755-4330
DOI	https://doi.org/10.1038/s41557-024-01443-x
Status	Udgivet - maj 2024

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10.1038/s41557-024-01443-xLicens: CC BY

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Oh, H., Tumanov, N., Ban, V., Li, X., Richter, B., Hudson, M. R., Brown, C. M., Iles, G. N., Wallacher, D., Jorgensen, S. W., Daemen, L., Balderas-Xicohténcatl, R., Cheng, Y., Ramirez-Cuesta, A. J., Heere, M., Posada-Pérez, S., Hautier, G., Hirscher, M., Jensen, T. R., & Filinchuk, Y. (2024). Small-pore hydridic frameworks store densely packed hydrogen. Nature Chemistry, 16(5), 809-816. https://doi.org/10.1038/s41557-024-01443-x

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title = "Small-pore hydridic frameworks store densely packed hydrogen",

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. ",

author = "Hyunchul Oh and Nikolay Tumanov and Voraksmy Ban and Xiao Li and Bo Richter and Hudson, {Matthew R} and Brown, {Craig M} and Iles, {Gail N} and Dirk Wallacher and Jorgensen, {Scott W} and Luke Daemen and Rafael Balderas-Xicoht{\'e}ncatl and Yongqiang Cheng and Ramirez-Cuesta, {Anibal J} and Michael Heere and Sergio Posada-P{\'e}rez and Geoffroy Hautier and Michael Hirscher and Jensen, {Torben R} and Yaroslav Filinchuk",

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doi = "10.1038/s41557-024-01443-x",

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Oh, H, Tumanov, N, Ban, V, Li, X, Richter, B, Hudson, MR, Brown, CM, Iles, GN, Wallacher, D, Jorgensen, SW, Daemen, L, Balderas-Xicohténcatl, R, Cheng, Y, Ramirez-Cuesta, AJ, Heere, M, Posada-Pérez, S, Hautier, G, Hirscher, M, Jensen, TR & Filinchuk, Y 2024, 'Small-pore hydridic frameworks store densely packed hydrogen', Nature Chemistry, bind 16, nr. 5, s. 809-816. https://doi.org/10.1038/s41557-024-01443-x

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AU - Oh, Hyunchul

AU - Tumanov, Nikolay

AU - Ban, Voraksmy

AU - Li, Xiao

AU - Richter, Bo

AU - Hudson, Matthew R

AU - Brown, Craig M

AU - Iles, Gail N

AU - Wallacher, Dirk

AU - Jorgensen, Scott W

AU - Daemen, Luke

AU - Balderas-Xicohténcatl, Rafael

AU - Cheng, Yongqiang

AU - Ramirez-Cuesta, Anibal J

AU - Heere, Michael

AU - Posada-Pérez, Sergio

AU - Hautier, Geoffroy

AU - Hirscher, Michael

AU - Jensen, Torben R

AU - Filinchuk, Yaroslav

PY - 2024/5

Y1 - 2024/5

N2 - 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.

AB - 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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Small-pore hydridic frameworks store densely packed hydrogen

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