Abstract
Although ethylene (C2H4) is one of the most critical chemicals used as a feedstock in artificial plastic chemistry fields, it is challenging to obtain high-purity C2H4 gas without any trace ethane (C2H6) by the oil cracking process. Adsorptive separation using C2H6-selective adsorbents is beneficial because it directly produces high-purity C2H4 in a single step. Herein, Ni(IN)2 (HIN = isonicotinic acid) is computationally discovered as a promising adsorbent with the assistance of the multiscale high-throughput computational screening workflow and Computation-Ready, Experimental (CoRE) metal–organic framework (MOF) 2019 database. Ni(IN)2 is subsequently synthesized and tested to show the ideal adsorbed solution theory (IAST) selectivity of 2.45 at 1 bar for a C2H6/C2H4 mixture (1:15), which is one of the top-performing selectivity values reported for C2H6-selective MOFs as well as excellent recyclability, suggesting that this material is a promising C2H6-selective adsorbent. Process-level simulation results based on experimental isotherms demonstrate that the material is one of the top materials reported to date for ethane/ethylene separation under the conditions considered in this work.
Original language | English |
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Article number | 2004940 |
Journal | Advanced Science |
Volume | 8 |
Issue number | 11 |
DOIs | |
Publication status | Published - 2021 Jun 9 |
Bibliographical note
Publisher Copyright:© 2021 The Authors. Advanced Science published by Wiley-VCH GmbH
Keywords
- C2 separation
- ethane-selective MOFs
- high-throughput discovery
- metal–organic frameworks
- recyclability
ASJC Scopus subject areas
- Medicine (miscellaneous)
- General Chemical Engineering
- General Materials Science
- Biochemistry, Genetics and Molecular Biology (miscellaneous)
- General Engineering
- General Physics and Astronomy