Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100

Sava Gallis, Dorina F.; Chapman, Karena W.; Rodriguez, Mark A.; Greathouse, Jeffery A.; Parkes, Marie V.; Nenoff, Tina M.

doi:10.1021/acs.chemmater.6b00249

Title: Selective O₂ sorption at ambient temperatures via node distortions in Sc-MIL-100

Abstract

In this study, oxygen selectivity in metal-organic frameworks (MOFs) at exceptionally high temperatures originally predicted by Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) modeling is now confirmed by synthesis, sorption metal center access, in particular Sc and Fe. Based on DFT M-O₂ binding energies, we chose the large pored MIL-100 framework for metal center access, in particular Sc and Fe. Both resulted in preferential O₂ and N₂ gas uptake at temperatures ranging from 77 K to ambient temperatures (258 K, 298 K and 313 K).

Authors:

Sava Gallis, Dorina F. ^[1]; Chapman, Karena W. ^[2]; Rodriguez, Mark A. ^[1]; Greathouse, Jeffery A. ^[1]; Parkes, Marie V. ^[1]; Nenoff, Tina M. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Publication Date:: Thu Apr 14 00:00:00 EDT 2016

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1247636

Report Number(s):: SAND-2016-0178J
Journal ID: ISSN 0897-4756; 618321

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Chemistry of Materials

Additional Journal Information:: Journal Volume: 28; Journal Issue: 10; Journal ID: ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Sava Gallis, Dorina F., Chapman, Karena W., Rodriguez, Mark A., Greathouse, Jeffery A., Parkes, Marie V., and Nenoff, Tina M. Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100.  United States: N. p., 2016. 
Web.  doi:10.1021/acs.chemmater.6b00249.

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                    Sava Gallis, Dorina F., Chapman, Karena W., Rodriguez, Mark A., Greathouse, Jeffery A., Parkes, Marie V., & Nenoff, Tina M. Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100.  United States.  https://doi.org/10.1021/acs.chemmater.6b00249

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                    Sava Gallis, Dorina F., Chapman, Karena W., Rodriguez, Mark A., Greathouse, Jeffery A., Parkes, Marie V., and Nenoff, Tina M. Thu .  
"Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100".  United States.  https://doi.org/10.1021/acs.chemmater.6b00249.  https://www.osti.gov/servlets/purl/1247636.

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@article{osti_1247636,

  title        = {Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100},

  author       = {Sava Gallis, Dorina F. and Chapman, Karena W. and Rodriguez, Mark A. and Greathouse, Jeffery A. and Parkes, Marie V. and Nenoff, Tina M.},

  abstractNote = {In this study, oxygen selectivity in metal-organic frameworks (MOFs) at exceptionally high temperatures originally predicted by Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) modeling is now confirmed by synthesis, sorption metal center access, in particular Sc and Fe. Based on DFT M-O2 binding energies, we chose the large pored MIL-100 framework for metal center access, in particular Sc and Fe. Both resulted in preferential O2 and N2 gas uptake at temperatures ranging from 77 K to ambient temperatures (258 K, 298 K and 313 K).},

  doi          = {10.1021/acs.chemmater.6b00249},

  journal      = {Chemistry of Materials},

  number       = 10,

  volume       = 28,

  place        = {United States},

  year         = {Thu Apr 14 00:00:00 EDT 2016},

  month        = {Thu Apr 14 00:00:00 EDT 2016}

}

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Works referenced in this record:

Carbon capture and storage update
journal, January 2014

Boot-Handford, Matthew E.; Abanades, Juan C.; Anthony, Edward J.
Energy Environ. Sci., Vol. 7, Issue 1
DOI: 10.1039/C3EE42350F

Recent Development in Oxy-Combustion Technology and Its Applications to Gas Turbine Combustors and ITM Reactors
journal, December 2012

Habib, Mohamed A.; Nemitallah, Medhat; Ben-Mansour, Rached
Energy & Fuels, Vol. 27, Issue 1
DOI: 10.1021/ef301266j

Separation of Gases by Pressure Swin
journal, July 1991

Jasra, R. V.; Choudary, N. V.; Bhat, S. G. T.
Separation Science and Technology, Vol. 26, Issue 7
DOI: 10.1080/01496399108050504

Application of natural zeolites in the purification and separation of gases
journal, July 2003

Ackley, M.
Microporous and Mesoporous Materials, Vol. 61, Issue 1-3
DOI: 10.1016/S1387-1811(03)00353-6

Enhanced O ₂ Selectivity versus N ₂ by Partial Metal Substitution in Cu-BTC
journal, March 2015

Sava Gallis, Dorina F.; Parkes, Marie V.; Greathouse, Jeffery A.
Chemistry of Materials, Vol. 27, Issue 6
DOI: 10.1021/cm5042293

Effect of Metal in M ₃ (btc) ₂ and M ₂ (dobdc) MOFs for O ₂ /N ₂ Separations: A Combined Density Functional Theory and Experimental Study
journal, March 2015

Parkes, Marie V.; Sava Gallis, Dorina F.; Greathouse, Jeffery A.
The Journal of Physical Chemistry C, Vol. 119, Issue 12
DOI: 10.1021/jp511789g

Highly-Selective and Reversible O₂ Binding in Cr₃(1,3,5-benzenetricarboxylate)₂
journal, June 2010

Murray, Leslie J.; Dinca, Mircea; Yano, Junko
Journal of the American Chemical Society, Vol. 132, Issue 23, p. 7856-7857
DOI: 10.1021/ja1027925

Selective Binding of O ₂ over N ₂ in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
journal, September 2011

Bloch, Eric D.; Murray, Leslie J.; Queen, Wendy L.
Journal of the American Chemical Society, Vol. 133, Issue 37
DOI: 10.1021/ja205976v

Selective gas adsorption and separation in metal–organic frameworks
journal, January 2009

Li, Jian-Rong; Kuppler, Ryan J.; Zhou, Hong-Cai
Chemical Society Reviews, Vol. 38, Issue 5, p. 1477-1504
DOI: 10.1039/b802426j

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

Methane storage in metal–organic frameworks
journal, January 2014

He, Yabing; Zhou, Wei; Qian, Guodong
Chem. Soc. Rev., Vol. 43, Issue 16
DOI: 10.1039/C4CS00032C

Zeolite-like metal–organic frameworks (ZMOFs): design, synthesis, and properties
journal, January 2015

Eddaoudi, Mohamed; Sava, Dorina F.; Eubank, Jarrod F.
Chemical Society Reviews, Vol. 44, Issue 1
DOI: 10.1039/C4CS00230J

A Hybrid Solid with Giant Pores Prepared by a Combination of Targeted Chemistry, Simulation, and Powder Diffraction
journal, August 2004

Férey, Gérard; Serre, Christian; Mellot-Draznieks, Caroline
Angewandte Chemie International Edition, Vol. 43, Issue 46
DOI: 10.1002/anie.200460592

Synthesis, characterisation and adsorption properties of microporous scandium carboxylates with rigid and flexible frameworks
journal, June 2011

Mowat, John P. S.; Miller, Stuart R.; Slawin, Alexandra M. Z.
Microporous and Mesoporous Materials, Vol. 142, Issue 1
DOI: 10.1016/j.micromeso.2010.12.016

Synthesis and catalytic properties of MIL-100(Fe), an iron( iii ) carboxylate with large pores
journal, January 2007

Horcajada, Patricia; Surblé, Suzy; Serre, Christian
Chem. Commun., Issue 27
DOI: 10.1039/B704325B

Rapid-acquisition pair distribution function (RA-PDF) analysis
journal, November 2003

Chupas, Peter J.; Qiu, Xiangyun; Hanson, Jonathan C.
Journal of Applied Crystallography, Vol. 36, Issue 6, p. 1342-1347
DOI: 10.1107/S0021889803017564

Applications of an amorphous silicon-based area detector for high-resolution, high-sensitivity and fast time-resolved pair distribution function measurements
journal, May 2007

Chupas, Peter J.; Chapman, Karena W.; Lee, Peter L.
Journal of Applied Crystallography, Vol. 40, Issue 3
DOI: 10.1107/S0021889807007856

Two-dimensional detector software: From real detector to idealised image or two-theta scan
journal, January 1996

Hammersley, A. P.; Svensson, S. O.; Hanfland, M.
High Pressure Research, Vol. 14, Issue 4-6, p. 235-248
DOI: 10.1080/08957959608201408

GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013

Toby, Brian H.; Von Dreele, Robert B.
Journal of Applied Crystallography, Vol. 46, Issue 2
DOI: 10.1107/S0021889813003531

Fityk : a general-purpose peak fitting program
journal, September 2010

Wojdyr, Marcin
Journal of Applied Crystallography, Vol. 43, Issue 5
DOI: 10.1107/S0021889810030499

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Toby, Brian H.
Journal of Applied Crystallography, Vol. 34, Issue 2
DOI: 10.1107/S0021889801002242

MCCCS Towhee: a tool for Monte Carlo molecular simulation
journal, December 2013

Martin, Marcus G.
Molecular Simulation, Vol. 39, Issue 14-15
DOI: 10.1080/08927022.2013.828208

New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations
journal, October 2007

Hansen, Niels; Agbor, Felix A. B.; Keil, Frerich J.
Fluid Phase Equilibria, Vol. 259, Issue 2
DOI: 10.1016/j.fluid.2007.07.014

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001

Potoff, Jeffrey J.; Siepmann, J. Ilja
AIChE Journal, Vol. 47, Issue 7, p. 1676-1682
DOI: 10.1002/aic.690470719

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
DOI: 10.1021/ja00051a040

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations
journal, January 2014

Bernini, María C.; Fairen-Jimenez, David; Pasinetti, Marcelo
J. Mater. Chem. B, Vol. 2, Issue 7
DOI: 10.1039/C3TB21328E

Thermodynamics of mixed-gas adsorption
journal, January 1965

Myers, A. L.; Prausnitz, J. M.
AIChE Journal, Vol. 11, Issue 1, p. 121-127
DOI: 10.1002/aic.690110125

pyIAST: Ideal adsorbed solution theory (IAST) Python package
journal, March 2016

Simon, Cory M.; Smit, Berend; Haranczyk, Maciej
Computer Physics Communications, Vol. 200
DOI: 10.1016/j.cpc.2015.11.016

Structural Transitions of the Metal-Oxide Nodes within Metal–Organic Frameworks: On the Local Structures of NU-1000 and UiO-66
journal, March 2016

Platero-Prats, Ana E.; Mavrandonakis, Andreas; Gallington, Leighanne C.
Journal of the American Chemical Society, Vol. 138, Issue 12
DOI: 10.1021/jacs.6b00069

The Cambridge Structural Database: a quarter of a million crystal structures and rising
journal, May 2002

Allen, Frank H.
Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3
DOI: 10.1107/S0108768102003890

Remarkable Lewis acid catalytic performance of the scandium trimesate metal organic framework MIL-100(Sc) for C–C and CN bond-forming reactions
journal, January 2013

Mitchell, Laura; Gonzalez-Santiago, Berenice; Mowat, John P. S.
Catal. Sci. Technol., Vol. 3, Issue 3
DOI: 10.1039/C2CY20577G

Reversible and Selective O ₂ Chemisorption in a Porous Metal–Organic Host Material
journal, July 2011

Southon, Peter D.; Price, David J.; Nielsen, Pia K.
Journal of the American Chemical Society, Vol. 133, Issue 28
DOI: 10.1021/ja202228v

Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc)
journal, January 2012

Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M.
Dalton Transactions, Vol. 41, Issue 14
DOI: 10.1039/c2dt12138g

Exploring the Framework Hydrophobicity and Flexibility of ZIF-8: From Biofuel Recovery to Hydrocarbon Separations
journal, October 2013

Zhang, Ke; Lively, Ryan P.; Zhang, Chen
The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
DOI: 10.1021/jz402019d

The separation of xylene isomers by ZIF-8: A demonstration of the extraordinary flexibility of the ZIF-8 framework
journal, June 2013

Peralta, David; Chaplais, Gérald; Paillaud, Jean-Louis
Microporous and Mesoporous Materials, Vol. 173
DOI: 10.1016/j.micromeso.2013.01.012

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
journal, August 2014

Parkes, Marie V.; Demir, Hakan; Teich-McGoldrick, Stephanie L.
Microporous and Mesoporous Materials, Vol. 194
DOI: 10.1016/j.micromeso.2014.03.027

Adsorptive Characterization of the ZIF-68 Metal-Organic Framework: A Complex Structure with Amphiphilic Properties
journal, July 2014

Van der Perre, Stijn; Van Assche, Tom; Bozbiyik, Belgin
Langmuir, Vol. 30, Issue 28
DOI: 10.1021/la501594t

Molecular Encapsulation beyond the Aperture Size Limit through Dissociative Linker Exchange in Metal–Organic Framework Crystals
journal, August 2014

Morabito, Joseph V.; Chou, Lien-Yang; Li, Zhehui
Journal of the American Chemical Society, Vol. 136, Issue 36
DOI: 10.1021/ja5054779

Protection of open-metal V(III) sites and their associated CO2/CH4/N2/O2/H2O adsorption properties in mesoporous V-MOFs
journal, October 2015

Yang, Jiangfeng; Wang, Yong; Li, Libo
Journal of Colloid and Interface Science, Vol. 456
DOI: 10.1016/j.jcis.2015.06.036

Works referencing / citing this record:

State‐of‐the‐Art Advances and Challenges of Iron‐Based Metal Organic Frameworks from Attractive Features, Synthesis to Multifunctional Applications
journal, December 2018

Xia, Qi; Wang, Hou; Huang, Binbin
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DOI: 10.1002/smll.201803088

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Title: Selective O2 sorption at ambient temperatures via node distortions in Sc-MIL-100

Abstract

Citation Formats

Carbon capture and storage update journal, January 2014

Recent Development in Oxy-Combustion Technology and Its Applications to Gas Turbine Combustors and ITM Reactors journal, December 2012

Separation of Gases by Pressure Swin journal, July 1991

Application of natural zeolites in the purification and separation of gases journal, July 2003

Enhanced O 2 Selectivity versus N 2 by Partial Metal Substitution in Cu-BTC journal, March 2015

Effect of Metal in M 3 (btc) 2 and M 2 (dobdc) MOFs for O 2 /N 2 Separations: A Combined Density Functional Theory and Experimental Study journal, March 2015

Highly-Selective and Reversible O2 Binding in Cr3(1,3,5-benzenetricarboxylate)2 journal, June 2010

Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites journal, September 2011

Selective gas adsorption and separation in metal–organic frameworks journal, January 2009

Metal–Organic Frameworks for Separations journal, September 2011

Methane storage in metal–organic frameworks journal, January 2014

Zeolite-like metal–organic frameworks (ZMOFs): design, synthesis, and properties journal, January 2015

A Hybrid Solid with Giant Pores Prepared by a Combination of Targeted Chemistry, Simulation, and Powder Diffraction journal, August 2004

Synthesis, characterisation and adsorption properties of microporous scandium carboxylates with rigid and flexible frameworks journal, June 2011

Synthesis and catalytic properties of MIL-100(Fe), an iron( iii ) carboxylate with large pores journal, January 2007

Rapid-acquisition pair distribution function (RA-PDF) analysis journal, November 2003

Applications of an amorphous silicon-based area detector for high-resolution, high-sensitivity and fast time-resolved pair distribution function measurements journal, May 2007

Two-dimensional detector software: From real detector to idealised image or two-theta scan journal, January 1996

GSAS-II : the genesis of a modern open-source all purpose crystallography software package journal, March 2013

Fityk : a general-purpose peak fitting program journal, September 2010

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MCCCS Towhee: a tool for Monte Carlo molecular simulation journal, December 2013

New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations journal, October 2007

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen journal, July 2001

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal, December 1992

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations journal, January 2014

Thermodynamics of mixed-gas adsorption journal, January 1965

pyIAST: Ideal adsorbed solution theory (IAST) Python package journal, March 2016

Structural Transitions of the Metal-Oxide Nodes within Metal–Organic Frameworks: On the Local Structures of NU-1000 and UiO-66 journal, March 2016

The Cambridge Structural Database: a quarter of a million crystal structures and rising journal, May 2002

Remarkable Lewis acid catalytic performance of the scandium trimesate metal organic framework MIL-100(Sc) for C–C and CN bond-forming reactions journal, January 2013

Reversible and Selective O 2 Chemisorption in a Porous Metal–Organic Host Material journal, July 2011

Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc) journal, January 2012

Exploring the Framework Hydrophobicity and Flexibility of ZIF-8: From Biofuel Recovery to Hydrocarbon Separations journal, October 2013

The separation of xylene isomers by ZIF-8: A demonstration of the extraordinary flexibility of the ZIF-8 framework journal, June 2013

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8 journal, August 2014

Adsorptive Characterization of the ZIF-68 Metal-Organic Framework: A Complex Structure with Amphiphilic Properties journal, July 2014

Molecular Encapsulation beyond the Aperture Size Limit through Dissociative Linker Exchange in Metal–Organic Framework Crystals journal, August 2014

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Title: Selective O₂ sorption at ambient temperatures via node distortions in Sc-MIL-100

Carbon capture and storage update
journal, January 2014

Recent Development in Oxy-Combustion Technology and Its Applications to Gas Turbine Combustors and ITM Reactors
journal, December 2012

Separation of Gases by Pressure Swin
journal, July 1991

Application of natural zeolites in the purification and separation of gases
journal, July 2003

Enhanced O ₂ Selectivity versus N ₂ by Partial Metal Substitution in Cu-BTC
journal, March 2015

Effect of Metal in M ₃ (btc) ₂ and M ₂ (dobdc) MOFs for O ₂ /N ₂ Separations: A Combined Density Functional Theory and Experimental Study
journal, March 2015

Highly-Selective and Reversible O₂ Binding in Cr₃(1,3,5-benzenetricarboxylate)₂
journal, June 2010

Selective Binding of O ₂ over N ₂ in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites
journal, September 2011

Selective gas adsorption and separation in metal–organic frameworks
journal, January 2009

Metal–Organic Frameworks for Separations
journal, September 2011

Methane storage in metal–organic frameworks
journal, January 2014

Zeolite-like metal–organic frameworks (ZMOFs): design, synthesis, and properties
journal, January 2015

A Hybrid Solid with Giant Pores Prepared by a Combination of Targeted Chemistry, Simulation, and Powder Diffraction
journal, August 2004

Synthesis, characterisation and adsorption properties of microporous scandium carboxylates with rigid and flexible frameworks
journal, June 2011

Synthesis and catalytic properties of MIL-100(Fe), an iron( iii ) carboxylate with large pores
journal, January 2007

Rapid-acquisition pair distribution function (RA-PDF) analysis
journal, November 2003

Applications of an amorphous silicon-based area detector for high-resolution, high-sensitivity and fast time-resolved pair distribution function measurements
journal, May 2007

Two-dimensional detector software: From real detector to idealised image or two-theta scan
journal, January 1996

GSAS-II : the genesis of a modern open-source all purpose crystallography software package
journal, March 2013

Fityk : a general-purpose peak fitting program
journal, September 2010

EXPGUI , a graphical user interface for GSAS
journal, April 2001

MCCCS Towhee: a tool for Monte Carlo molecular simulation
journal, December 2013

New force fields for nitrous oxide and oxygen and their application to phase equilibria simulations
journal, October 2007

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations
journal, January 2014

Thermodynamics of mixed-gas adsorption
journal, January 1965

pyIAST: Ideal adsorbed solution theory (IAST) Python package
journal, March 2016

Structural Transitions of the Metal-Oxide Nodes within Metal–Organic Frameworks: On the Local Structures of NU-1000 and UiO-66
journal, March 2016

The Cambridge Structural Database: a quarter of a million crystal structures and rising
journal, May 2002

Remarkable Lewis acid catalytic performance of the scandium trimesate metal organic framework MIL-100(Sc) for C–C and CN bond-forming reactions
journal, January 2013

Reversible and Selective O ₂ Chemisorption in a Porous Metal–Organic Host Material
journal, July 2011

Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc)
journal, January 2012

Exploring the Framework Hydrophobicity and Flexibility of ZIF-8: From Biofuel Recovery to Hydrocarbon Separations
journal, October 2013

The separation of xylene isomers by ZIF-8: A demonstration of the extraordinary flexibility of the ZIF-8 framework
journal, June 2013

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8
journal, August 2014

Adsorptive Characterization of the ZIF-68 Metal-Organic Framework: A Complex Structure with Amphiphilic Properties
journal, July 2014

Molecular Encapsulation beyond the Aperture Size Limit through Dissociative Linker Exchange in Metal–Organic Framework Crystals
journal, August 2014

Protection of open-metal V(III) sites and their associated CO2/CH4/N2/O2/H2O adsorption properties in mesoporous V-MOFs
journal, October 2015

State‐of‐the‐Art Advances and Challenges of Iron‐Based Metal Organic Frameworks from Attractive Features, Synthesis to Multifunctional Applications
journal, December 2018