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

doi:10.1021/acsami.9b11343

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

Department of Chemical and Biomolecular Engineering

Research output: Contribution to journal › Article › peer-review

18 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 language	English
Pages (from-to)	31227-31236
Number of pages	10
Journal	ACS Applied Materials and Interfaces
Volume	11
Issue number	34
DOIs	https://doi.org/10.1021/acsami.9b11343
Publication status	Published - 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)

Access to Document

10.1021/acsami.9b11343

Cite this

@article{bda90fed0a26417595eed2d49304e142,

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

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.",

author = "Kim, {Seung Ik} and Seulchan Lee and Chung, {Yongchul G.} and Bae, {Youn Sang}",

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 {\textcopyright} 2019 American Chemical Society.",

year = "2019",

month = aug,

day = "28",

doi = "10.1021/acsami.9b11343",

language = "English",

volume = "11",

pages = "31227--31236",

journal = "ACS Applied Materials and Interfaces",

issn = "1944-8244",

publisher = "American Chemical Society",

number = "34",

}

TY - JOUR

T1 - The Origin of p-Xylene Selectivity in a DABCO Pillar-Layered Metal-Organic Framework

T2 - A Combined Experimental and Computational Investigation

AU - Kim, Seung Ik

AU - Lee, Seulchan

AU - Chung, Yongchul G.

AU - Bae, Youn Sang

N1 - 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.

PY - 2019/8/28

Y1 - 2019/8/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85071662090&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85071662090&partnerID=8YFLogxK

U2 - 10.1021/acsami.9b11343

DO - 10.1021/acsami.9b11343

M3 - Article

C2 - 31374168

AN - SCOPUS:85071662090

SN - 1944-8244

VL - 11

SP - 31227

EP - 31236

JO - ACS Applied Materials and Interfaces

JF - ACS Applied Materials and Interfaces

IS - 34

ER -

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

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this