The Origin of p-Xylene Selectivity in a DABCO Pillar-Layered Metal-Organic Framework: A Combined Experimental and Computational Investigation.
ACS Appl Mater Interfaces
; 11(34): 31227-31236, 2019 Aug 28.
Article
en En
| MEDLINE
| ID: mdl-31374168
ABSTRACT
We report high experimental p-xylene (pX) selectivity in a pillar-layered metal-organic framework, DUT-8(Cu). Vapor- and liquid-phase adsorption experiments were carried out to confirm high pX selectivity and large pX uptakes in DUT-8(Cu). Grand canonical Monte Carlo simulation results show that the presence of DABCO ligands allows for the packing of pX molecules and is responsible for the pX selective nature of the material. The simulation also suggests that the presence of isooctane solvents in the liquid-phase experiments plays an essential role by lowering the adsorption of other xylene isomers, and leads to increased pX selectivity in the liquid-phase as compared to the vapor phase. Density functional theory simulations show that the preferential arrangement is due to the preferential adsorption of pX on the DABCO ligand and the preferential adsorption of isooctane over other xylene isomers.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
ACS Appl Mater Interfaces
Asunto de la revista:
BIOTECNOLOGIA
/
ENGENHARIA BIOMEDICA
Año:
2019
Tipo del documento:
Article
País de afiliación:
Corea del Sur