High-Throughput Discovery of Ni(IN)2 for Ethane/Ethylene Separation

Minjung Kang, Sunghyun Yoon, Seongbin Ga, Dong Won Kang, Seungyun Han, Jong Hyeak Choe, Hyojin Kim, Dae Won Kim, Yongchul G. Chung, Chang Seop Hong

Research output: Contribution to journalArticlepeer-review

43 Citations (Scopus)


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 languageEnglish
Article number2004940
JournalAdvanced Science
Issue number11
Publication statusPublished - 2021 Jun 9

Bibliographical note

Publisher Copyright:
© 2021 The Authors. Advanced Science published by Wiley-VCH GmbH


  • 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


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