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

Abstract

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 signi cantly higher selectivities for separation of CO₂ from CH₄ compared to other widely studied metal organic framework (MOF) materials.