Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO Selectivity.

Capturing CO selectively from flue gas and natural gas addresses the criteria of a sustainable society. In this work, we incorporated an ionic liquid (IL) (1-methyl-1-propyl pyrrolidinium dicyanamide, [MPPyr][DCA]) into a metal organic framework (MOF), MIL-101(Cr), by wet impregnation and characterized the resulting [MPPyr][DCA]/MIL-101(Cr) composite in deep detail to identify the interactions between [MPPyr][DCA] molecules and MIL-101(Cr). Consequences of these interactions on the CO/N, CO/CH, and CH/N separation performance of the composite were examined by volumetric gas adsorption measurements complemented by the density functional theory (DFT) calculations.

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF]/MOF Composites for CO/N Separation.

Considering the existence of a large number and variety of metal-organic frameworks (MOFs) and ionic liquids (ILs), assessing the gas separation potential of all possible IL/MOF composites by purely experimental methods is not practical. In this work, we combined molecular simulations and machine learning (ML) algorithms to computationally design an IL/MOF composite. Molecular simulations were first performed to screen approximately 1000 different composites of 1--butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF]) with a large variety of MOFs for CO and N adsorption.