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

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38 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

Funding Information:
M.K., S.Y., and S.G. contributed equally. This work was supported by the Basic Science Research Program (NRF-2018R1A2A1A05079297), the Priority Research Centers Program (NRF-2019R1A6A1A11044070), and the National Research Council of Science and Technology (NST) grant by the Korea government (MSIT) (No. CRC-14-1-KRICT). This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (No. 2020R1C1C1010373). Authors gratefully acknowledge the computational time provided by KISTI (Korea Institute of Science and Technology Information) (KSC-2019-CRE-0203).

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)
  • Chemical Engineering(all)
  • Materials Science(all)
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)
  • Engineering(all)
  • Physics and Astronomy(all)


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