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

Research output: Contribution to journalArticle

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

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Xylene
Metals
Adsorption
Xylenes
Isomers
Liquids
Vapors
Ligands
4-xylene
triethylenediamine
Density functional theory
Experiments
Molecules

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

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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.",
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The Origin of p-Xylene Selectivity in a DABCO Pillar-Layered Metal-Organic Framework : A Combined Experimental and Computational Investigation. / Kim, Seung Ik; Lee, Seulchan; Chung, Yongchul G.; Bae, Youn Sang.

In: ACS Applied Materials and Interfaces, Vol. 11, No. 34, 28.08.2019, p. 31227-31236.

Research output: Contribution to journalArticle

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