472612 Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT Derived Force Fields
In this work, we develop new Density Functional Theory derived force fields (FFs) that accurately reproduce the experimental adsorption isotherms C2 and C3 hydrocarbons in CuBTC. Further, by using extensive DFT calculations, we demonstrated that the FF transferable to other MOFs containing open Cu sites. Using these transferrable force fields, we evaluate the performance of 94 distinct Cu-OMS MOFs for the industrially important propylene/propane separation, and identify 20 MOFs that are predicted to have attractive properties as adsorbents. Our approach is easily applicable to related olefin/paraffin separations in Cu OMS MOFs and to MOFs with other under-coordinated metal sites.