Materials genome in action: identifying the performance limits of physical hydrogen storage

Aaron William Thornton, Cory M. Simon, Jihan Kim, Ohmin Kwon, Kathryn S. Deeg, Kristina Konstas, Steven J Pas, Matthew R Hill, David A Winkler, Maciej Haranczyk, Berend Smit

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163 Citations (Scopus)


The Materials Genome is in action: themolecular codes for millions of materials have been sequenced,predictive models have been developed, and now the challengeof hydrogen storage is targeted. Renewably generatedhydrogen is an attractive transportation fuel with zero carbon emissions, but its storage remains a significant challenge. Nanoporous adsorbents have shown promising physical adsorption of hydrogen approaching targeted capacities, but the scope of studies has remained limited. Here the Nanoporous Materials Genome, containing over 850 000 materials, is analyzed with a variety of computational tools to explore the limits of hydrogen storage. Optimal features that maximize net capacity at room temperature include pore sizes of around 6 Å and void fractions of 0.1, while at cryogenic temperatures pore sizes of 10 Å and void fractions of 0.5 are optimal. Our top candidates are found to be commercially attractive as “cryo-adsorbents”, with promising storage capacities at 77 K and 100 bar with 30% enhancement to 40 g/L, a promising alternative to liquefaction at 20 K and compression at 700 bar.
Original languageEnglish
Pages (from-to)2844-2854
Number of pages11
JournalChemistry of Materials
Issue number7
Publication statusPublished - Apr 2017

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