Multi-level computational screening of anion-pillared metal-organic frameworks for propane and propene separation

Xiang Zhang,Yongxin Hu,Hao Lyu,Jia Li,Teng Zhou

Separation and Purification Technology（2023）

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摘要

Crystal, phase, and process-level screening of 936 anion-pillared metal-organic frameworks is performed to identify promising candidates as adsorbents for propane/propene separation in pressure/vacuum swing adsorption processes.

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关键词

Anion-pillared MOF,Molecular simulation,Process-driven screening,Multi-objective PVSA optimization,Propane/propene separation

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