Computational Identification and Experimental Demonstration of High‐Performance Methane Sorbents

Nath, Karabi; Ahmed, Alauddin; Siegel, Donald J.; Matzger, Adam J.

doi:10.1002/anie.202203575

Title: Computational Identification and Experimental Demonstration of High‐Performance Methane Sorbents

Journal Article · 27 April 2022 · Angewandte Chemie (International Edition)

DOI: https://doi.org/10.1002/anie.202203575 · OSTI ID:1865495

^[1]; Ahmed, Alauddin ^[2];

^[3];

^[1]

Department of Chemistry and Macromolecular Science and Engineering Program University of Michigan 930 North University Avenue Ann Arbor MI 48109 USA
Mechanical Engineering Department University of Michigan Ann Arbor MI 48109 USA, Materials Science and Engineering Applied Physics Program, and University of Michigan Energy Institute University of Michigan Ann Arbor MI 48109 USA
Mechanical Engineering Department University of Michigan Ann Arbor MI 48109 USA, Materials Science and Engineering Applied Physics Program, and University of Michigan Energy Institute University of Michigan Ann Arbor MI 48109 USA, Current address: Walker Department of Mechanical Engineering Texas Materials Institute and Oden Institute for Computational Engineering and Sciences University of Texas at Austin 204 E. Dean Keeton Street, ETC II 5.160 Austin TX 78712-1591 USA

Abstract 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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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; EE0008814

OSTI ID:: 1865495

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Journal Issue: 25 Vol. 61; ISSN 1433-7851

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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