Textural properties of a large collection of computationally constructed MOFs and zeolites

•The geometric properties of over 137,000 hypothetical MOFs were analyzed.•The hypothetical MOFs have diverse geometrical properties.•Only 6 different framework nets appear in this database of hypothetical MOFs.•Energy minimization provides insights to MOF construction algorithms.

Metal–organic frameworks (MOFs) are porous crystals with the potential to improve many industrial gas adsorption and separations processes. Because MOFs are synthesized in a “building block” fashion and can incorporate a wide range of organic linkers, an almost unlimited number of different MOFs are possible. Here, we applied high-throughput computational analysis methods to 137,000 hypothetical MOFs and calculated their geometric and adsorption properties. For every structure and its energy minimized counterpart, we calculated the underlying net (framework topology), pore limiting diameter, largest cavity diameter, accessible void volume, accessible surface area, as well as the Henry’s constant and equilibrium loading of methane at 35 bar and 298 K. The analysis showed that these hypothetical MOFs have a wide range of geometric properties but lack topological diversity. The analysis also provides insights into the geometric method used to generate the hypothetical MOFs. Finally, we compared with hypothetical zeolites, finding that for the materials analyzed here, the MOFs tend to be more texturally diverse than the zeolites.

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