Efficient CH4 separation and vapor uptakes in a porous MOF featuring 2D interlaced channels: experiment and simulation exploration

[Display omitted] •A novel porous MOF showing a 3D porous structure with 2D perforating pore was successfully built.•The MOF exhibits high C2H2, CO2 and vapor uptakes together with high gas affinity and CH4 separation performances.•GCMC simulations were carried out to pointed out interaction mechanism in adsorption process. A novel porous MOF [In0.5(dcpia)0.5·2H2O·2DMF·(Me2NH2)0.5]n (1) was successfully built by utilizing flexible 4-(3′,5′-dicarboxylphenoxy)isophthalic acid (H4dcpia) and In3+ ion, which shows a 3D porous structure with 2D perforating pore, and the unique polar pore environment result in high C2H2, CO2 and vapor uptakes together with high gas affinity and CH4 separation performances, which was further certified by IAST calculation, breakthrough curves and theoretical simulations. Moreover, GCMC simulations pointed out that different interactions between framework and gas are the reason for dissimilarity in adsorption process.