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In this work, the storage of pure CO2 and CH4 gases and separation of their binary mixture in new type of nanostructured materials called boron imidazolate frameworks (BIFs) have been investigated using atomistic simulation to provide information for material selection in adsorbent designs. Adsorption isotherms and adsorption selectivities were computed using grand canonical Monte Carlo (GCMC). Our results showed that BIFs exhibit significantly higher selectivities for separation of CO2 from CH4 compared to other widely studied metal organic framework (MOF) materials.

Storage and separation of CO2 and CH4 in boron imidazolate frameworks: a theoretical study from Monte Carlo simulation