The Origin of p-Xylene Selectivity in a DABCO Pillar-Layered Metal-Organic Framework: A Combined Experimental and Computational Investigation

Seung Ik Kim, Seulchan Lee, Yongchul G. Chung, Youn Sang Bae

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11 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)31227-31236
Number of pages10
JournalACS Applied Materials and Interfaces
Volume11
Issue number34
DOIs
Publication statusPublished - 2019 Aug 28

Bibliographical note

Funding Information:
This work was supported by the National Research Foundation of Korea under Grant Nos. NRF-2019R1A2C2002313 and 2016R1D1A1B03934484. Computational resources were supported by the Korea Institute of Science and Technology Information (KISTI) under Contract No. KSC-2018-CHA-0075. Y.G.C. thanks Prof. Thijs Vlugt (TU-Delft) and Prof. Sofia Calero (Universidad Pablo de Olavide, Seville) for their help with setting up the liquid-phase simulation.

Funding Information:
This work was supported by the National Research Foundation of Korea under Grant Nos. NRF-2019R1A2C2002313 and 2016R1D1A1B03934484. Computational resources were supported by the Korea Institute of Science and Technology Information (KISTI) under Contract No. KSC-2018-CHA-0075. Y.G.C. thanks Prof. Thijs Vlugt (TU-Delft) and Prof. Sofia Calero (Universidad Pablo de Olavide, Seville) for their help with setting up the liquid-phase simulation.

Publisher Copyright:
Copyright © 2019 American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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