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

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 H 2 L −1 .…

• NS
  National Science Foundation

  Award: 1531752
• UD
  U.S. Department of Energy
• OO
  Office of Energy Efficiency and Renewable Energy

  Award: DE-EE0007046
• OO
  Office of Energy Efficiency