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Several thousands of metal organic frameworks (MOFs) have been reported to date, but the information on H 2 /N 2 separation performances of MOF membranes is currently very limited in the literature. We report the first large-scale computational screening study that combines state-of-the-art molecular simulations, grand canonical Monte Carlo (GCMC) and molecular dynamics (MD), to predict H 2 permeability and H 2 /N 2 selectivity of 3765 different types of MOF membranes. Results showed that MOF membranes offer very high H 2 permeabilities, 2.5 × 10 3 to 1.7 × 10 6 Barrer, and moderate H 2 /N 2 membrane selectivities up to 7. The top 20 MOF membranes that exceed the polymeric membranes' upper bound for H 2 /N 2 separation were identified based on the results of initial screening performed at infinite dilution condition. Molecular simulations were then carried out considering binary H 2 /N 2 and quaternary H 2 /N 2 /CO 2 /CO mixtures to evaluate the separation performance of MOF membranes under industrial operating conditions. Lower H 2 permeabilities and higher N 2 permeabilities were obtained at binary mixture conditions compared to the ones obtained at infinite dilution due to the absence of multicomponent mixture effects in the latter. Structure-performance relations of MOFs were also explored to provide molecular-level insights into the development of new MOF membranes that can offer both high H 2 permeability and high H 2 /N 2 selectivity. Results showed that the most promising MOF membranes generally have large pore sizes (&gt;6 Å) as well as high surface areas (&gt;3500 m 2 /g) and high pore volumes (&gt;1 cm 3 /g). We finally examined H 2 /N 2 separation potentials of the mixed matrix membranes (MMMs) in which the best MOF materials identified from our high-throughput screening were used as fillers in various polymers. Results showed that incorporation of MOFs into polymers almost doubles H 2 permeabilities and slightly enhances H 2 /N 2 selectivities of polymer membranes, which can advance the current membrane technology for efficient H 2 purification.

acs sustainable chemistry and engineering

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H<sub>2</sub>/N<sub>2</sub> Separations

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H2/N2 Separations

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H₂/N₂ Separations