Unraveling the mechanism of CO₂ capture and separation by porous liquids.

ABSTRACT: Carbon dioxide (CO₂) emissions intensify the greenhouse effect so much that its capture and separation are needed. Porous liquids, possessing both the porous properties of solids and the fluidity of liquids, exhibit a wide range of applications in absorbing CO₂, but the mechanism of gas capture and separation demands in-depth understanding. To this end, we provide a molecular perspective of gas absorption in a porous liquid composed of porous organic cages dissolved in a size-excluded solvent, hexachloropropene, by density functional theory for the first time. In this work, different conformations were considered comprehensively for three representative porous organic cages and molecules. Results show that chloroform, compared to CO₂, tends to enter the cag

SUBMITTER: Yin J 

PROVIDER: S-EPMC9057989 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature