Reverse shape selectivity of hexane isomer in ligand inserted MOF-74. Issue 38 (15th June 2020)

• Record Type: Journal Article
• Authors: Suh, Bong Lim; Kim, Jihan
• Is Part Of: RSC advances. Volume 10:Issue 38(2020)
• Page Start: 22601
• Page End: 22605
• Publication Date: 2020-06-15
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/d0ra03377d
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The ligand inserted Mg-MOF-74 structure leads to a reverse selectivity effect ( i.e. phenomenon that preferentially allows larger species molecules to permeate in a gas mixture) of hexane isomers in the resulting material. Abstract : Separation of linear, mono-branched, and di-branched isomers is critically important in the petrochemical industry. In this computational study, we demonstrate that the ligand inserted Mg-MOF-74 structure leads to a reverse selectivity effect ( i.e. phenomenon that preferentially allows larger species molecules to permeate in a gas mixture) of hexane isomers in the resulting material. Molecular dynamics simulations suggest that strong confinement of the di-branched hydrocarbons in the small pores lead to reverse selectivity. Over a magnitude difference in diffusivity between linear alkanes and their di-branched isomers was observed, clearly showing the steric effects imposed by the pore structure.