Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks

Alauddin Ahmed, Saona Seth, Justin Purewal, Antek G. Wong-Foy, Mike Veenstra, Adam J. Matzger and Donald J. Siegel ()
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Alauddin Ahmed: University of Michigan
Saona Seth: University of Michigan
Justin Purewal: Research and Advanced Engineering
Antek G. Wong-Foy: University of Michigan
Mike Veenstra: Research and Advanced Engineering
Adam J. Matzger: University of Michigan
Donald J. Siegel: University of Michigan

Nature Communications, 2019, vol. 10, issue 1, 1-9

Abstract: Abstract Few hydrogen adsorbents balance high usable volumetric and gravimetric capacities. Although metal-organic frameworks (MOFs) have recently demonstrated progress in closing this gap, the large number of MOFs has hindered the identification of optimal materials. Here, a systematic assessment of published databases of real and hypothetical MOFs is presented. Nearly 500,000 compounds were screened computationally, and the most promising were assessed experimentally. Three MOFs with capacities surpassing that of IRMOF-20, the record-holder for balanced hydrogen capacity, are demonstrated: SNU-70, UMCM-9, and PCN-610/NU-100. Analysis of trends reveals the existence of a volumetric ceiling at ∼40 g H2 L−1. Surpassing this ceiling is proposed as a new capacity target for hydrogen adsorbents. Counter to earlier studies of total hydrogen uptake in MOFs, usable capacities in the highest-capacity materials are negatively correlated with density and volumetric surface area. Instead, capacity is maximized by increasing gravimetric surface area and porosity. This suggests that property/performance trends for total capacities may not translate to usable capacities.

Date: 2019
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DOI: 10.1038/s41467-019-09365-w

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