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

Abstract

Abstract 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.

Keywords

• C2 separation
• ethane‐selective MOFs
• high‐throughput discovery
• metal–organic frameworks
• recyclability