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

Ahmed, Alauddin; Seth, Saona; Purewal, Justin; Wong-Foy, Antek G.; Veenstra, Mike; Matzger, Adam J.; Siegel, Donald J.

doi:10.1038/s41467-019-09365-w

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

Journal Article · Fri Apr 05 00:00:00 EDT 2019 · Nature Communications

DOI:https://doi.org/10.1038/s41467-019-09365-w· OSTI ID:1613404

^[1]; ^[2]; Purewal, Justin ^[3]; Wong-Foy, Antek G. ^[2]; Veenstra, Mike ^[3]; ^[2]; ^[2]

Univ. of Michigan, Ann Arbor, MI (United States); DOE/OSTI
Univ. of Michigan, Ann Arbor, MI (United States)
Ford Motor Company, Dearborn, MI (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Michigan, Ann Arbor, MI (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0007046

OSTI ID:: 1613404

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 10; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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