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

Ulsan National Institute of Science and Technology
Université catholique de Louvain
Aarhus University
National Institute of Standards and Technology
Helmholtz Centre Berlin for Materials and Energy
Royal Melbourne Institute of Technology University
General Motors
Hyrax intercontinental
Oak Ridge National Laboratory
Technical University of Munich
Technical University of Braunschweig
Dartmouth College
Max Planck Institute for Intelligent Systems
Tohoku University

Research output: Contribution to journal › Scientific article › peer-review

35 Citations (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 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. (Figure presented.)

Original language	English
Pages (from-to)	809-816
Number of pages	8
Journal	Nature Chemistry
Volume	16
Issue number	5
DOIs	https://doi.org/10.1038/s41557-024-01443-x
Publication status	Published - May 2024

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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 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. (Figure presented.)",

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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year = "2024",

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

language = "English",

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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, vol. 16, no. 5, pp. 809-816. https://doi.org/10.1038/s41557-024-01443-x

TY - JOUR

T1 - Small-pore hydridic frameworks store densely packed hydrogen

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 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. (Figure presented.)

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 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. (Figure presented.)

UR - https://www.scopus.com/pages/publications/85184179802

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DO - 10.1038/s41557-024-01443-x

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AN - SCOPUS:85184179802

SN - 1755-4330

VL - 16

SP - 809

EP - 816

JO - Nature Chemistry

JF - Nature Chemistry

IS - 5

ER -

Small-pore hydridic frameworks store densely packed hydrogen

Abstract

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