In silico Screening of Metal-organic Frameworks for Acetylene/ethylene Separation

摘要

Ethylene,used as feedstocks for producing polyethylene,is a valuable chemical in the petroleum industry.The separation of acetylene from ethylene in the ethane cracking process to produce high-purity ethylene is conventionally carried out by energy intensive partial hydrogenation or solvent absorption.Over the last decade,Metal-Organic Frameworks(MOFs)have emerged as a promising class of porous adsorbents.They are reported to have high performances in many gas separation applications thus could potentially lead to energy-efficient process alternatives(Li et al.,2012).In this work,a large-scale computational screening of 4764 different MOFs for the ethylene/acetylene separation is performed.As a result,10 potential MOF candidates are identified as the best separation materials,which are targeted for further experimental synthesis and validation.