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

Abstract 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.