Probing the adsorption performance of the hybrid porous MIL-68(Al): a synergic combination of experimental and modelling tools

Abstract

A joint experimental/modelling approach has been conducted to get some insight into the microscopic mechanism in play for a series of small gas molecules including CH₄, CO₂, N₂ and H₂S in the porous aluminium-based (Al³⁺) terephthalate MIL-68 solid containing two distinct pore channels (MIL: Materials of Institute Lavoisier). A further step consisted of predicting the separation performances of this material for the CO₂/CH₄ and CO₂/N₂ mixtures that are compared to the other MOFs reported so far in the literature. The theoretical impact of the functionalization of the organic linker via amino groups on the selectivity of this hybrid material for these gas mixtures is then pointed out. Finally, the stability of the solid upon H₂S adsorption which is commonly present in the raw natural gas is confirmed.