Porous liquids are a recently developed class of novel materials based on the combination of a porous host and a solvent, that results in a liquid with stable and permanent porosity due to steric exclusion of solvent molecules from the internal pore space. Here, we apply periodic density function theory (DFT) studies for evaluation of gas interactions with a Type 2 porous liquid composed of CC13, a [4+6] imine-based porous organic cage (POC) structure coordinated by phenol, butyramide, or dichloromethanol solvents. CC13 was selected due to its documented solubility in a variety of solvents. Here, the coordination of the solvent molecules around the POC created stable binding sites within and near the pore window of the POC, which may affect gas capture by blocking pore windows. Additionally, nudge-elastic-band (NEB) calculations were used to identify activation energy barriers for CO2, NO2, and SO2 escape from the pore space, with identification of a stable binding site in the pore window partially coordinated by the external solvent. Finally, time- and temperature-dependent ab initio molecular dynamics (AIMD) calculations are used to identify alternative gas capture mechanisms in the porous liquid composition. The results identify how the presence of a coordinating solvent alters the gas capture properties of a CC13 POC that can be used to design future porous liquid compositions with improved gas adsorption properties.

Gas Interactions with CC13-based Type 2 Porous liquids

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