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Predicted adsorption behavior of small molecules at open-metal sites in MOF-74 variants provides insight into gas storage and separation properties of nanoporous materials.

Metal-organic frameworks (MOFs) are of interest in gas storage and separation applications due to their highly customizable nature a trait that also makes them ideal candidates for computational study and screening for applications. Efficient and accurate ab initio calculations of the gas adsorption properties of MOFs are desirable for screening both known and unknown materials for a variety of gas adsorption and separation applications. We have used density functional theory with dispersion corrections to study the adsorption properties of ten metal-substituted "MOF-74" frameworks with 14 small molecules and identified candidate materials for various energy-related separation processes.