Computational screening of metal–organic framework structures for separation of propane/propene mixture

ABSTRACTIn this article, we present a high-throughput computational screening of 12,351 real metal–organic framework (MOF) structures to identify the best candidate material for the separation of propane/propene mixture. We assessed the performances of the MOFs by calculating various metrics such as adsorption selectivity, working capacity, regenerability and adsorbent performance score (APS). All most all of these MOFs are selective to propane over propene. We looked at various structures–property correlations that revealed some useful insights and ways of tuning the structural properties of the MOFs to yield high performance. The MOFs were ranked on the basis of APS. MOF RUFPUF was found to be the best performing MOF with a highest APS value of 15.62 mol/kg and R%>80. We also screened out few potential stable MOFs containing tetravalent metal cations such as Zr4+, HF4+ and Ti4+. MOF BOLZIN (NU-1100) was found to be the best performing stable MOF with APS 10.32 mol/kg and R%=89.73.