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

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.