Does functionalisation enhance CO2 uptake in interpenetrated MOFs? An examination of the IRMOF-9 series

Abstract

The effect of pore functionalisation (–I, –OH, –OCH₃) on a series of topologically equivalent, interpenetrated metal–organic frameworks (MOFs) was assessed by both simulation and experiment. Counter-intuitively, a decreased affinity for CO₂ was observed in the functionalised materials, compared to the non-functionalised material. This result highlights the importance of considering the combined effects of network topology and chemical functionality in the design of MOFs for enhanced CO₂ adsorption.