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

Abstract

Although ethylene (C₂ H₄ ) is one of the most critical chemicals used as a feedstock in artificial plastic chemistry fields, it is challenging to obtain high-purity C₂ H₄ gas without any trace ethane (C₂ H₆ ) by the oil cracking process. Adsorptive separation using C₂ H₆ -selective adsorbents is beneficial because it directly produces high-purity C₂ H₄ 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 C₂ H₆ /C₂ H₄ mixture (1:15), which is one of the top-performing selectivity values reported for C₂ H₆ -selective MOFs as well as excellent recyclability, suggesting that this material is a promising C₂ H₆ -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.