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

SUBMITTER: Kang M 

PROVIDER: S-EPMC8188204 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature