Accelerating Applications of Metal−Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

摘要

The selection of metal−organic frameworks (MOFs) for gasnadsorption and separation has become a significant challenge over the pastndecade because of the large number of new structures reported every year. Wenapplied a multiscale computational approach to screen existing MOFs fornCO2/N2 separation. Pore characteristics of 1163 MOFs were analyzed by thenmethod developed by Haldoupis, Nair, and Sholl (Haldoupis, E.; Nair, S.;nSholl, D. S. J. Am. Chem. Soc. 2010, 132, 7528) using a simple steric model. Onnthe basis of the pore size analysis, 359 MOFs were examined by classicalnmolecular simulations. Adsorption and diffusion properties were computednusing grand canonical Monte Carlo (GCMC) and molecular dynamics (MD)nsimulations, respectively. These molecular simulations were used to assessnwhich materials hold the greatest promise as membrane materials for CO2/N2nseparations. Finally, density functional theory (DFT) calculations werenperformed to provide preliminary information on the dynamic framework motion of selected MOFs.