Rational Design of Porous Ionic Liquids for Coupling Natural Gas Purification with Waste Gas Conversion

S stored in PILs into 3-mercaptoisobutyric acid, a key intermediate required for the synthesis of Captopril (an antihypertensive drug). Molecular dynamics, density functional theory calculations and Grand Canonical Monte Carlo simulations help understand both the mechanisms of separation and catalysis performance, confirming that the tertiary amines as well as the permanent pores in UiO-66-OH play vital roles in the whole procedure.