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Title: Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework

Abstract

Here, the efficiency of physisorption-based separation of gas-mixtures depends on the selectivity of adsorbent which is directly linked to size, shape, polarizability and other physical properties of adsorbed molecules. Commensurate adsorption is an interesting and important adsorption phenomenon, where the adsorbed amount, location, and orientation of an adsorbate are commensurate with the crystal symmetry of the adsorbent. Understanding this phenomenon is important and beneficial as it can provide vital information about adsorbate–adsorbent interaction and adsorption–desorption mechanism. So far, only sporadic examples of commensurate adsorption have been reported in porous materials such as zeolites and metal organic frameworks (MOFs). In this work we show for the first time direct structural evidence of commensurate-to-incommensurate transition of linear hydrocarbon molecules (C2–C7) in a microporous MOF, by employing a number of analytical techniques including single crystal X-ray diffraction (SCXRD), in situ powder X-ray diffraction coupled with differential scanning calorimetry (PXRD-DSC), gas adsorption and molecular simulations.

Authors:
 [1];  [1];  [1];  [2];  [3];  [1];  [2];  [1];  [1];  [2];  [1]
  1. Rutgers Univ., Piscataway, NJ (United States)
  2. Stony Brook Univ., Stony Brook, NY (United States)
  3. Micromeritics Instrument Corp., Norcross, GA (United States)
Publication Date:
Research Org.:
Univ. of Texas, Dallas, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1435588
Grant/Contract Number:  
FG02-08ER46491
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Banerjee, Debasis, Wang, Hao, Gong, Qihan, Plonka, Anna M., Jagiello, Jacek, Wu, Haohan, Woerner, William R., Emge, Thomas J., Olson, David H., Parise, John B., and Li, Jing. Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework. United States: N. p., 2015. Web. doi:10.1039/c5sc03685b.
Banerjee, Debasis, Wang, Hao, Gong, Qihan, Plonka, Anna M., Jagiello, Jacek, Wu, Haohan, Woerner, William R., Emge, Thomas J., Olson, David H., Parise, John B., & Li, Jing. Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework. United States. doi:10.1039/c5sc03685b.
Banerjee, Debasis, Wang, Hao, Gong, Qihan, Plonka, Anna M., Jagiello, Jacek, Wu, Haohan, Woerner, William R., Emge, Thomas J., Olson, David H., Parise, John B., and Li, Jing. Tue . "Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework". United States. doi:10.1039/c5sc03685b. https://www.osti.gov/servlets/purl/1435588.
@article{osti_1435588,
title = {Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework},
author = {Banerjee, Debasis and Wang, Hao and Gong, Qihan and Plonka, Anna M. and Jagiello, Jacek and Wu, Haohan and Woerner, William R. and Emge, Thomas J. and Olson, David H. and Parise, John B. and Li, Jing},
abstractNote = {Here, the efficiency of physisorption-based separation of gas-mixtures depends on the selectivity of adsorbent which is directly linked to size, shape, polarizability and other physical properties of adsorbed molecules. Commensurate adsorption is an interesting and important adsorption phenomenon, where the adsorbed amount, location, and orientation of an adsorbate are commensurate with the crystal symmetry of the adsorbent. Understanding this phenomenon is important and beneficial as it can provide vital information about adsorbate–adsorbent interaction and adsorption–desorption mechanism. So far, only sporadic examples of commensurate adsorption have been reported in porous materials such as zeolites and metal organic frameworks (MOFs). In this work we show for the first time direct structural evidence of commensurate-to-incommensurate transition of linear hydrocarbon molecules (C2–C7) in a microporous MOF, by employing a number of analytical techniques including single crystal X-ray diffraction (SCXRD), in situ powder X-ray diffraction coupled with differential scanning calorimetry (PXRD-DSC), gas adsorption and molecular simulations.},
doi = {10.1039/c5sc03685b},
journal = {Chemical Science},
number = 1,
volume = 7,
place = {United States},
year = {2015},
month = {10}
}

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Cited by: 13 works
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Works referenced in this record:

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journal, December 2012

  • Plonka, Anna M.; Banerjee, Debasis; Woerner, William R.
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Commensurate Adsorption of Hydrocarbons and Alcohols in Microporous Metal Organic Frameworks
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Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
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A molecular simulation study of commensurate–incommensurate adsorption of n -alkanes in cobalt formate frameworks
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High-resolution x-ray-scattering study of the commensurate-incommensurate transition of monolayer Kr on graphite
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Direct detection of CH/π interactions in proteins
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Carbon Dioxide Capture in Metal–Organic Frameworks
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Multifunctional Microporous MOFs Exhibiting Gas/Hydrocarbon Adsorption Selectivity, Separation Capability and Three-Dimensional Magnetic Ordering
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Incommensurate Diffusion in Confined Systems
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Sugar and signal-transducer binding sites of the Escherichia coli galactose chemoreceptor protein
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Adsorption of propane, propylene and isobutane on a metal–organic framework: Molecular simulation and experiment
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An amine-functionalized metal organic framework for preferential CO2 adsorption at low pressures
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Crystal structure and structure-related properties of ZSM-5
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Highly controlled acetylene accommodation in a metal–organic microporous material
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Introduction to Metal–Organic Frameworks
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  • Chemical Reviews, Vol. 112, Issue 2, p. 673-674
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Metal–Organic Frameworks for Separations
journal, September 2011

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  • Chemical Reviews, Vol. 112, Issue 2, p. 869-932
  • DOI: 10.1021/cr200190s

Saturated Hydrocarbon−Benzene Complexes:  Theoretical Study of Cooperative CH/π Interactions
journal, August 2006

  • Ran, Jiong; Wong, Ming Wah
  • The Journal of Physical Chemistry A, Vol. 110, Issue 31
  • DOI: 10.1021/jp0555403

Effect of ligand geometry on selective gas-adsorption: the case of a microporous cadmium metal organic framework with a V-shaped linker
journal, January 2013

  • Plonka, Anna M.; Banerjee, Debasis; Woerner, William R.
  • Chemical Communications, Vol. 49, Issue 63
  • DOI: 10.1039/c3cc43299h

A theoretical and NMR study of p-xylene sorption into ZSM-5
journal, September 1988

  • Reischman, P. Thomas; Schmitt, Kirk D.; Olson, David H.
  • The Journal of Physical Chemistry, Vol. 92, Issue 18
  • DOI: 10.1021/j100329a021

Multicomponent hydrogen/hydrocarbon separation by MFI-type zeolite membranes
journal, October 2000

  • Dong, Junhang; Lin, Y. S.; Liu, Wei
  • AIChE Journal, Vol. 46, Issue 10, p. 1957-1966
  • DOI: 10.1002/aic.690461008

Commensurate-incommensurate and rotational transitions of monolayer xenon on single-crystal graphite
journal, November 1987


A Calcium Coordination Framework Having Permanent Porosity and High CO 2 /N 2 Selectivity
journal, March 2012

  • Banerjee, Debasis; Zhang, Zhijuan; Plonka, Anna M.
  • Crystal Growth & Design, Vol. 12, Issue 5
  • DOI: 10.1021/cg300274n

High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites
journal, January 2012

  • Bae, Youn-Sang; Lee, Chang Yeon; Kim, Ki Chul
  • Angewandte Chemie International Edition, Vol. 51, Issue 8, p. 1857-1860
  • DOI: 10.1002/anie.201107534

X-ray analysis on the nanogram to microgram scale using porous complexes
journal, March 2013

  • Inokuma, Yasuhide; Yoshioka, Shota; Ariyoshi, Junko
  • Nature, Vol. 495, Issue 7442
  • DOI: 10.1038/nature11990

Fluorous Metal–Organic Frameworks with Superior Adsorption and Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon Storage
journal, November 2011

  • Yang, Chi; Kaipa, Ushasree; Mather, Qian Zhang
  • Journal of the American Chemical Society, Vol. 133, Issue 45, p. 18094-18097
  • DOI: 10.1021/ja208408n

Unique gas and hydrocarbon adsorption in a highly porous metal-organic framework made of extended aliphatic ligands
journal, January 2008

  • Li, Kunhao; Lee, JeongYong; Olson, David H.
  • Chemical Communications, Issue 46
  • DOI: 10.1039/b814498b

Crystal Structures of the Ethylene and Acetylene Sorption Complexes of Fully Ca 2+ -Exchanged Zeolite X
journal, April 1997

  • Jang, Se Bok; Jeong, Mi Suk; Kim, Yang
  • The Journal of Physical Chemistry B, Vol. 101, Issue 16
  • DOI: 10.1021/jp9639612

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  • DOI: 10.1021/cr200304e

Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
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  • DOI: 10.1039/c3sc00032j

Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets
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Mechanism of Carbon Dioxide Adsorption in a Highly Selective Coordination Network Supported by Direct Structural Evidence
journal, December 2012

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  • DOI: 10.1002/ange.201207808

    Works referencing / citing this record:

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    dataset, March 2015

    • Banerjee, Debasis; Wang, Hao; Gong, Qihan
    • Cambridge Structural Database (CSD)
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    CCDC 1051643: Experimental Crystal Structure Determination: QUXRAE : catena-[(μ-4,4'-sulfonyldibenzoato)-calcium n-hexane solvate]
    dataset, March 2015

    • Banerjee, Debasis; Wang, Hao; Gong, Qihan
    • Cambridge Structural Database (CSD)
    • DOI: 10.5517/cc1499zq

    CCDC 1051645: Experimental Crystal Structure Determination: QUXRIM : catena-[(μ-4,4'-sulfonyldibenzoato)-calcium n-hexane solvate]
    dataset, March 2015

    • Banerjee, Debasis; Wang, Hao; Gong, Qihan
    • Cambridge Structural Database (CSD)
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    CCDC 1051647: Experimental Crystal Structure Determination: QUXRUY : catena-[(μ-4,4'-sulfonyldibenzoato)-calcium n-hexane solvate]
    dataset, March 2015

    • Banerjee, Debasis; Wang, Hao; Gong, Qihan
    • Cambridge Structural Database (CSD)
    • DOI: 10.5517/cc149b3w

    CCDC 1427863: Experimental Crystal Structure Determination: QUWYEO : catena-[(μ-4,4'-sulfonyldibenzoato)-calcium n-butane solvate]
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    • Banerjee, Debasis; Wang, Hao; Gong, Qihan
    • Cambridge Structural Database (CSD)
    • DOI: 10.5517/cc1jxt3c

    Multifunctional Microporous MOFs Exhibiting Gas/Hydrocarbon Adsorption Selectivity, Separation Capability and Three-Dimensional Magnetic Ordering
    journal, August 2008

    • Li, Kunhao; Olson, David H.; Lee, Jeong Yong
    • Advanced Functional Materials, Vol. 18, Issue 15, p. 2205-2214
    • DOI: 10.1002/adfm.200800058

    Multicomponent hydrogen/hydrocarbon separation by MFI-type zeolite membranes
    journal, October 2000

    • Dong, Junhang; Lin, Y. S.; Liu, Wei
    • AIChE Journal, Vol. 46, Issue 10, p. 1957-1966
    • DOI: 10.1002/aic.690461008

    Commensurate Freezing ofn-Alkanes in Silicalite
    journal, December 1995

    • van Well, Willy J. M.; Wolthuizen, Jillus P.; Smit, Berend
    • Angewandte Chemie International Edition in English, Vol. 34, Issue 22
    • DOI: 10.1002/anie.199525431

    High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites
    journal, January 2012

    • Bae, Youn-Sang; Lee, Chang Yeon; Kim, Ki Chul
    • Angewandte Chemie International Edition, Vol. 51, Issue 8, p. 1857-1860
    • DOI: 10.1002/anie.201107534

    Mechanism of Carbon Dioxide Adsorption in a Highly Selective Coordination Network Supported by Direct Structural Evidence
    journal, December 2012

    • Plonka, Anna M.; Banerjee, Debasis; Woerner, William R.
    • Angewandte Chemie International Edition, Vol. 52, Issue 6
    • DOI: 10.1002/anie.201207808

    Adsorption of propane, propylene and isobutane on a metal–organic framework: Molecular simulation and experiment
    journal, July 2009

    • Lamia, Nabil; Jorge, Miguel; Granato, Miguel A.
    • Chemical Engineering Science, Vol. 64, Issue 14, p. 3246-3259
    • DOI: 10.1016/j.ces.2009.04.010

    Structures of organic sorption complexes of zeolites
    journal, September 2000


    A Calcium Coordination Framework Having Permanent Porosity and High CO 2 /N 2 Selectivity
    journal, March 2012

    • Banerjee, Debasis; Zhang, Zhijuan; Plonka, Anna M.
    • Crystal Growth & Design, Vol. 12, Issue 5
    • DOI: 10.1021/cg300274n

    Structural Investigation of Silicalite-I Loaded with n -Hexane by X-ray Diffraction, 29 Si MAS NMR, and Molecular Modeling
    journal, May 2002

    • Morell, Heiko; Angermund, Klaus; Lewis, Andrew R.
    • Chemistry of Materials, Vol. 14, Issue 5
    • DOI: 10.1021/cm011267f

    Metal–Organic Frameworks for Separations
    journal, September 2011

    • Li, Jian-Rong; Sculley, Julian; Zhou, Hong-Cai
    • Chemical Reviews, Vol. 112, Issue 2, p. 869-932
    • DOI: 10.1021/cr200190s

    Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets
    journal, September 2011

    • O’Keeffe, Michael; Yaghi, Omar M.
    • Chemical Reviews, Vol. 112, Issue 2, p. 675-702
    • DOI: 10.1021/cr200205j

    Commensurate Adsorption of Hydrocarbons and Alcohols in Microporous Metal Organic Frameworks
    journal, September 2011

    • Wu, Haohan; Gong, Qihan; Olson, David H.
    • Chemical Reviews, Vol. 112, Issue 2
    • DOI: 10.1021/cr200216x

    Synthesis of Metal-Organic Frameworks (MOFs): Routes to Various MOF Topologies, Morphologies, and Composites
    journal, September 2011

    • Stock, Norbert; Biswas, Shyam
    • Chemical Reviews, Vol. 112, Issue 2
    • DOI: 10.1021/cr200304e

    Carbon Dioxide Capture in Metal–Organic Frameworks
    journal, September 2011

    • Sumida, Kenji; Rogow, David L.; Mason, Jarad A.
    • Chemical Reviews, Vol. 112, Issue 2, p. 724-781
    • DOI: 10.1021/cr2003272

    Introduction to Metal–Organic Frameworks
    journal, September 2011

    • Zhou, Hong-Cai; Long, Jeffrey R.; Yaghi, Omar M.
    • Chemical Reviews, Vol. 112, Issue 2, p. 673-674
    • DOI: 10.1021/cr300014x

    A theoretical and NMR study of p-xylene sorption into ZSM-5
    journal, September 1988

    • Reischman, P. Thomas; Schmitt, Kirk D.; Olson, David H.
    • The Journal of Physical Chemistry, Vol. 92, Issue 18
    • DOI: 10.1021/j100329a021

    Crystal structure and structure-related properties of ZSM-5
    journal, July 1981

    • Olson, D. H.; Kokotailo, G. T.; Lawton, S. L.
    • The Journal of Physical Chemistry, Vol. 85, Issue 15
    • DOI: 10.1021/j150615a020

    Molecular Meccano. 2. Self-Assembly of [n]Catenanes
    journal, February 1995

    • Amabilino, David B.; Ashton, Peter R.; Brown, Christopher L.
    • Journal of the American Chemical Society, Vol. 117, Issue 4
    • DOI: 10.1021/ja00109a011

    Fluorous Metal–Organic Frameworks with Superior Adsorption and Hydrophobic Properties toward Oil Spill Cleanup and Hydrocarbon Storage
    journal, November 2011

    • Yang, Chi; Kaipa, Ushasree; Mather, Qian Zhang
    • Journal of the American Chemical Society, Vol. 133, Issue 45, p. 18094-18097
    • DOI: 10.1021/ja208408n

    Saturated Hydrocarbon−Benzene Complexes:  Theoretical Study of Cooperative CH/π Interactions
    journal, August 2006

    • Ran, Jiong; Wong, Ming Wah
    • The Journal of Physical Chemistry A, Vol. 110, Issue 31
    • DOI: 10.1021/jp0555403

    Crystal Structures of the Ethylene and Acetylene Sorption Complexes of Fully Ca 2+ -Exchanged Zeolite X
    journal, April 1997

    • Jang, Se Bok; Jeong, Mi Suk; Kim, Yang
    • The Journal of Physical Chemistry B, Vol. 101, Issue 16
    • DOI: 10.1021/jp9639612

    Commensurate ‘freezing’ of alkanes in the channels of a zeolite
    journal, March 1995

    • Smit, Berend; Maesen, Theo L. M.
    • Nature, Vol. 374, Issue 6517
    • DOI: 10.1038/374042a0

    Highly controlled acetylene accommodation in a metal–organic microporous material
    journal, July 2005

    • Matsuda, Ryotaro; Kitaura, Ryo; Kitagawa, Susumu
    • Nature, Vol. 436, Issue 7048
    • DOI: 10.1038/nature03852

    X-ray analysis on the nanogram to microgram scale using porous complexes
    journal, March 2013

    • Inokuma, Yasuhide; Yoshioka, Shota; Ariyoshi, Junko
    • Nature, Vol. 495, Issue 7442
    • DOI: 10.1038/nature11990

    Direct detection of CH/π interactions in proteins
    journal, May 2010

    • Plevin, Michael J.; Bryce, David L.; Boisbouvier, Jérôme
    • Nature Chemistry, Vol. 2, Issue 6
    • DOI: 10.1038/nchem.650

    Metal–organic framework with optimally selective xenon adsorption and separation
    journal, June 2016

    • Banerjee, Debasis; Simon, Cory M.; Plonka, Anna M.
    • Nature Communications, Vol. 7, Issue 1
    • DOI: 10.1038/ncomms11831

    Unique gas and hydrocarbon adsorption in a highly porous metal-organic framework made of extended aliphatic ligands
    journal, January 2008

    • Li, Kunhao; Lee, JeongYong; Olson, David H.
    • Chemical Communications, Issue 46
    • DOI: 10.1039/b814498b

    An amine-functionalized metal organic framework for preferential CO2 adsorption at low pressures
    journal, January 2009

    • Vaidhyanathan, Ramanathan; Iremonger, Simon S.; Dawson, Karl W.
    • Chemical Communications, Issue 35
    • DOI: 10.1039/b911481e

    Effect of ligand geometry on selective gas-adsorption: the case of a microporous cadmium metal organic framework with a V-shaped linker
    journal, January 2013

    • Plonka, Anna M.; Banerjee, Debasis; Woerner, William R.
    • Chemical Communications, Vol. 49, Issue 63
    • DOI: 10.1039/c3cc43299h

    Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
    journal, January 2013

    • Geier, Stephen J.; Mason, Jarad A.; Bloch, Eric D.
    • Chemical Science, Vol. 4, Issue 5
    • DOI: 10.1039/c3sc00032j

    Enhancing the stability and porosity of penetrated metal–organic frameworks through the insertion of coordination sites
    journal, January 2018

    • Feng, Rui; Jia, Yan-Yuan; Li, Zhao-Yang
    • Chemical Science, Vol. 9, Issue 4
    • DOI: 10.1039/c7sc04192f

    A molecular simulation study of commensurate–incommensurate adsorption of n -alkanes in cobalt formate frameworks
    journal, October 2009


    High-resolution x-ray-scattering study of the commensurate-incommensurate transition of monolayer Kr on graphite
    journal, March 1984

    • Stephens, Peter W.; Heiney, Paul A.; Birgeneau, Robert J.
    • Physical Review B, Vol. 29, Issue 6
    • DOI: 10.1103/physrevb.29.3512

    Commensurate-incommensurate and rotational transitions of monolayer xenon on single-crystal graphite
    journal, November 1987


    Incommensurate Diffusion in Confined Systems
    journal, June 2003


    Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites
    journal, March 2012


    Sugar and signal-transducer binding sites of the Escherichia coli galactose chemoreceptor protein
    journal, December 1988


    CH/ π Interaction in the Crystal Structure of Organic Compounds. A Database Study
    journal, May 1998

    • Umezawa, Yoji; Tsuboyama, Sei; Honda, Kazumasa
    • Bulletin of the Chemical Society of Japan, Vol. 71, Issue 5
    • DOI: 10.1246/bcsj.71.1207

    Metal–organic framework with optimally selective xenon adsorption and separation
    journal, June 2016

    • Banerjee, Debasis; Simon, Cory M.; Plonka, Anna M.
    • Nature Communications, Vol. 7, Issue 1
    • DOI: 10.1038/ncomms11831

    Enhancing the stability and porosity of penetrated metal–organic frameworks through the insertion of coordination sites
    journal, January 2018

    • Feng, Rui; Jia, Yan-Yuan; Li, Zhao-Yang
    • Chemical Science, Vol. 9, Issue 4
    • DOI: 10.1039/c7sc04192f