Open AccessHigh‐Throughput Discovery of Ni(IN) 2 for Ethane/Ethylene Separation
Author(s) -
Kang Minjung,
Yoon Sunghyun,
Ga Seongbin,
Kang Dong Won,
Han Seungyun,
Choe Jong Hyeak,
Kim Hyojin,
Kim Dae Won,
Chung Yongchul G.,
Hong Chang Seop
Publication year - 2021
Publication title -
advanced science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.388
H-Index - 100
ISSN - 2198-3844
DOI - 10.1002/advs.202004940
Subject(s) - ethylene , selectivity , adsorption , selective adsorption , raw material , materials science , chemical engineering , separation process , chemistry , organic chemistry , chromatography , catalysis , engineering
Although ethylene (C 2 H 4 ) is one of the most critical chemicals used as a feedstock in artificial plastic chemistry fields, it is challenging to obtain high‐purity C 2 H 4 gas without any trace ethane (C 2 H 6 ) by the oil cracking process. Adsorptive separation using C 2 H 6 ‐selective adsorbents is beneficial because it directly produces high‐purity C 2 H 4 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 C 2 H 6 /C 2 H 4 mixture (1:15), which is one of the top‐performing selectivity values reported for C 2 H 6 ‐selective MOFs as well as excellent recyclability, suggesting that this material is a promising C 2 H 6 ‐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.