Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 61, Issue 25, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202203575
Keywords
Computational Screening; Deliverable Capacity; Interatomic Potentials; Metal Organic Framework (MOF); Methane Storage
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Funding
- US Department of Energy, Office of Energy Efficiency and Renewable Energy [DE-EE0008814]
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This study demonstrates the remarkable methane uptake of three metal-organic frameworks through experimental and computational screening. These MOFs outperform the benchmark sorbent and show potential in efficient natural gas storage. The findings highlight the utility of computational screening in identifying overlooked sorbents.
Remarkable methane uptake is demonstrated experimentally in three metal-organic frameworks (MOFs) identified by computational screening: UTSA-76, UMCM-152 and DUT-23-Cu. These MOFs outperform the benchmark sorbent, HKUST-1, both volumetrically and gravimetrically, under a pressure swing of 80 to 5 bar at 298 K. Although high uptake at elevated pressure is critical for achieving this performance, a low density of high-affinity sites (coordinatively unsaturated metal centers) also contributes to a more complete release of stored gas at low pressure. The identification of these MOFs facilitates the efficient storage of natural gas via adsorption and provides further evidence of the utility of computational screening in identifying overlooked sorbents.
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