An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites
Abstract
We present a comprehensive investigation of the CO2 adsorption properties of an isostructural series of metal-organic frameworks, M-BTT (M = Cr, Mn, Fe, Cu; BTT3-= 1,3,5-benzenetristetrazolate), which exhibit a high density of open metal sites capable of polarizing and binding guest molecules. Coupling gas adsorption measurements with in situ neutron and X-ray diffraction experiments provides molecular-level insight into the adsorption process and enables rationalization of the observed adsorption isotherms. In particular, structural data confirms that the high initial isosteric heats of CO2 adsorption for the series are directly correlated with the presence of open metal sites and further reveals the positions and orientations of as many as three additional adsorption sites. Density functional theory calculations that include van der Waals dispersion corrections quantitatively support the observed structural features associated with the primary and secondary CO2 binding sites, including CO2 positions and orientations, as well as the experimentally determined isosteric heats of CO2 adsorption.The work provides molecular level insight into the CO2adsorption properties of an isostructural series of MOFs, known as M-BTT.
- Authors:
-
[1];
[3];
[7];
[8];
[1]
- Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland
- Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Switzerland, Department of Chemical and Biomolecular Engineering, University of California
- Department of Chemistry, University of California, Berkeley, USA, Department of Chemistry and Biochemistry
- National Institute of Standards and Technology, Center for Neutron Research, Gaithersburg, USA
- Canadian Neutron Beam Centre, National Research Council, Chalk River Laboratories, Canada
- Department of Chemistry, University of South Dakota, USA
- Department of Chemical and Biomolecular Engineering, University of California, Berkeley, USA, Department of Chemistry
- National Institute of Standards and Technology, Center for Neutron Research, Gaithersburg, USA, Department of Chemical Engineering
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1435854
- Alternate Identifier(s):
- OSTI ID: 1465423
- Grant/Contract Number:
- SC0001015; AC02-05CH11231
- Resource Type:
- Published Article
- Journal Name:
- Chemical Science
- Additional Journal Information:
- Journal Name: Chemical Science Journal Volume: 9 Journal Issue: 20; Journal ID: ISSN 2041-6520
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Asgari, Mehrdad, Jawahery, Sudi, Bloch, Eric D., Hudson, Matthew R., Flacau, Roxana, Vlaisavljevich, Bess, Long, Jeffrey R., Brown, Craig M., and Queen, Wendy L. An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites. United Kingdom: N. p., 2018.
Web. doi:10.1039/C8SC00971F.
Asgari, Mehrdad, Jawahery, Sudi, Bloch, Eric D., Hudson, Matthew R., Flacau, Roxana, Vlaisavljevich, Bess, Long, Jeffrey R., Brown, Craig M., & Queen, Wendy L. An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites. United Kingdom. https://doi.org/10.1039/C8SC00971F
Asgari, Mehrdad, Jawahery, Sudi, Bloch, Eric D., Hudson, Matthew R., Flacau, Roxana, Vlaisavljevich, Bess, Long, Jeffrey R., Brown, Craig M., and Queen, Wendy L. Mon .
"An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites". United Kingdom. https://doi.org/10.1039/C8SC00971F.
@article{osti_1435854,
title = {An experimental and computational study of CO 2 adsorption in the sodalite-type M-BTT (M = Cr, Mn, Fe, Cu) metal–organic frameworks featuring open metal sites},
author = {Asgari, Mehrdad and Jawahery, Sudi and Bloch, Eric D. and Hudson, Matthew R. and Flacau, Roxana and Vlaisavljevich, Bess and Long, Jeffrey R. and Brown, Craig M. and Queen, Wendy L.},
abstractNote = {We present a comprehensive investigation of the CO2 adsorption properties of an isostructural series of metal-organic frameworks, M-BTT (M = Cr, Mn, Fe, Cu; BTT3-= 1,3,5-benzenetristetrazolate), which exhibit a high density of open metal sites capable of polarizing and binding guest molecules. Coupling gas adsorption measurements with in situ neutron and X-ray diffraction experiments provides molecular-level insight into the adsorption process and enables rationalization of the observed adsorption isotherms. In particular, structural data confirms that the high initial isosteric heats of CO2 adsorption for the series are directly correlated with the presence of open metal sites and further reveals the positions and orientations of as many as three additional adsorption sites. Density functional theory calculations that include van der Waals dispersion corrections quantitatively support the observed structural features associated with the primary and secondary CO2 binding sites, including CO2 positions and orientations, as well as the experimentally determined isosteric heats of CO2 adsorption.The work provides molecular level insight into the CO2adsorption properties of an isostructural series of MOFs, known as M-BTT.},
doi = {10.1039/C8SC00971F},
journal = {Chemical Science},
number = 20,
volume = 9,
place = {United Kingdom},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}
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Guest-Induced Emergent Properties in Metal–Organic Frameworks
journal, March 2015
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- The Journal of Physical Chemistry Letters, Vol. 6, Issue 7
Solvothermal growth of a ruthenium metal–organic framework featuring HKUST-1 structure type as thin films on oxide surfaces
journal, January 2011
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- Chemical Communications, Vol. 47, Issue 30
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework
journal, January 2006
- Dietzel, Pascal D. C.; Panella, Barbara; Hirscher, Michael
- Chemical Communications, Issue 9
CCDC 1582007: Experimental Crystal Structure Determination: TEYLUH : catena-[hexakis(copper(i)) octakis(μ-5,5',5''-(benzene-1,3,5-triyl)tris(tetrazolato))-tris(μ-chloro)-dodeca-copper trichloride nonadecakis(carbon dioxide) clathrate]
dataset, October 2017
- Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric
- Cambridge Structural Database (CSD)
Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites
journal, February 2014
- Poloni, Roberta; Lee, Kyuho; Berger, Robert F.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 5
High-Enthalpy Hydrogen Adsorption in Cation-Exchanged Variants of the Microporous Metal−Organic Framework Mn 3 [(Mn 4 Cl) 3 (BTT) 8 (CH 3 OH) 10 ] 2
journal, September 2007
- Dincǎ, Mircea; Long, Jeffrey R.
- Journal of the American Chemical Society, Vol. 129, Issue 36
Observation of Cu2+–H2 Interactions in a Fully Desolvated Sodalite-Type Metal–Organic Framework
journal, February 2007
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- Angewandte Chemie International Edition, Vol. 46, Issue 9
Carbon dioxide adsorption on MIL-100(M) (M=Cr, V, Sc) metal–organic frameworks: IR spectroscopic and thermodynamic studies
journal, May 2014
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- Microporous and Mesoporous Materials, Vol. 190
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design
journal, January 2015
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Highly-Selective and Reversible O2 Binding in Cr3(1,3,5-benzenetricarboxylate)2
journal, June 2010
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- Journal of the American Chemical Society, Vol. 132, Issue 23, p. 7856-7857
Carbon Dioxide Capture in Metal–Organic Frameworks
journal, September 2011
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- Chemical Reviews, Vol. 112, Issue 2, p. 724-781
Critical Factors Driving the High Volumetric Uptake of Methane in Cu 3 (btc) 2
journal, August 2015
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- Journal of the American Chemical Society, Vol. 137, Issue 33
Reconciling the Discrepancies between Crystallographic Porosity and Guest Access As Exemplified by Zn-HKUST-1
journal, November 2011
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- Journal of the American Chemical Society, Vol. 133, Issue 45
Hydrogen storage and carbon dioxide capture in an iron-based sodalite-type metal–organic framework (Fe-BTT) discovered via high-throughput methods
journal, January 2010
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Synthesis and properties of the metal-organic framework Mo3(BTC)2 (TUDMOF-1)
journal, January 2006
- Kramer, Markus; Schwarz, Ulrich; Kaskel, Stefan
- Journal of Materials Chemistry, Vol. 16, Issue 23
CCDC 1582002: Experimental Crystal Structure Determination: TEYKUG : catena-[chromium octakis(μ-5,5',5''-(benzene-1,3,5-triyl)tris(tetrazolato))-tris(μ-chloro)-dodeca-chromium (carbon dioxide) clathrate]
dataset, October 2017
- Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.
- Cambridge Structural Database (CSD)
CCDC 1582008: Experimental Crystal Structure Determination: TEYMAO : catena-[iron octakis(μ-5,5',5''-(benzene-1,3,5-triyl)tris(tetrazolato))-tris(μ-chloro)-dodeca-iron henicosakis(carbon dioxide) clathrate]
dataset, October 2017
- Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric
- Cambridge Structural Database (CSD)
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
March 1998
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Hydrogen Storage in the Expanded Pore Metal–Organic Frameworks M 2 (dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
journal, February 2016
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- Chemistry of Materials, Vol. 28, Issue 4
Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions
journal, November 2008
- Zhou, Wei; Wu, Hui; Yildirim, Taner
- Journal of the American Chemical Society, Vol. 130, Issue 46, p. 15268-15269
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
CCDC 1582001: Experimental Crystal Structure Determination: TEYKOA : catena-[chromium octakis(μ-5,5',5''-(benzene-1,3,5-triyl)tris(tetrazolato))-tris(μ-chloro)-dodeca-chromium unknown solvate]
dataset, October 2017
- Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.
- Cambridge Structural Database (CSD)
Enhanced Binding Affinity, Remarkable Selectivity, and High Capacity of CO2 by Dual Functionalization of a rht-Type Metal-Organic Framework
journal, December 2011
- Li, Baiyan; Zhang, Zhijuan; Li, Yi
- Angewandte Chemie International Edition, Vol. 51, Issue 6
Hydrogen Storage and Selective, Reversible O 2 Adsorption in a Metal-Organic Framework with Open Chromium(II) Sites
journal, June 2016
- Bloch, Eric D.; Queen, Wendy L.; Hudson, Matthew R.
- Angewandte Chemie, Vol. 128, Issue 30
CCDC 1582003: Experimental Crystal Structure Determination: TEYLAN : catena-[chromium octakis(μ-5,5',5''-(benzene-1,3,5-triyl)tris(tetrazolato))-tris(μ-chloro)-dodeca-chromium heptakis(carbon dioxide) clathrate]
dataset, October 2017
- Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric
- Cambridge Structural Database (CSD)
CCDC 1582009: Experimental Crystal Structure Determination: TEYMES : catena-[hexakis(copper(i)) octakis(μ-5,5',5''-(benzene-1,3,5-triyl)tris(tetrazolato))-tris(μ-chloro)-dodeca-copper trichloride hydrate unknown solvate]
Space Group: P m 3 m (221), Cell: a 18.51977(35)Å b 18.51977Å c 18.51977Å, α 90.0° β 90.0° γ 90.0°
dataset, October 2017
- Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.
- The Cambridge Crystallographic Data Centre, 3D viewer; 1 diagram
Recent Advances in Carbon Capture with Metal–Organic Frameworks
journal, May 2015
- Stylianou, Kyriakos C.; Queen, Wendy L.
- CHIMIA International Journal for Chemistry, Vol. 69, Issue 5
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals
journal, January 2013
- Yu, Decai; Yazaydin, A. Ozgur; Lane, Joseph R.
- Chemical Science, Vol. 4, Issue 9
M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites
journal, August 2014
- Kapelewski, Matthew T.; Geier, Stephen J.; Hudson, Matthew R.
- Journal of the American Chemical Society, Vol. 136, Issue 34, p. 12119-12129
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
journal, August 2008
- Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J.
- Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871
An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri : An
journal, January 2019
- Asgari, Mehrdad; Semino, Rocio; Schouwink, Pascal
- European Journal of Inorganic Chemistry, Vol. 2019, Issue 8
A Stable Amine‐Functionalized Microporous Metal–Organic Framework for Thermodynamically and Kinetically Selective Gas Separations
journal, April 2019
- Tian, Yuanyuan; Mu, Bin; Li, Bo
- ChemistrySelect, Vol. 4, Issue 13
A multifunctional Zr( iv )-based metal–organic framework for highly efficient elimination of Cr( vi ) from the aqueous phase
journal, January 2019
- Liu, Junmin; Ye, Yu; Sun, Xiaodong
- Journal of Materials Chemistry A, Vol. 7, Issue 28
The Counterion Effect of Imidazolium‐Type Poly(ionic liquid) Brushes on Carbon Dioxide Adsorption
journal, March 2019
- Li, Na; Qu, Rong; Han, Xiaoyu
- ChemPlusChem, Vol. 84, Issue 3
Melamine-Based Metal-Chelating Porous Organic Polymers for Efficient CO 2 Capture and Conversion: Melamine-Based Metal-Chelating Porous Organic Polymers for Efficient CO 2 Capture and Conversion
journal, October 2018
- Tang, Feiying; Hou, Jianan; Liang, Kaixin
- European Journal of Inorganic Chemistry, Vol. 2018, Issue 37
Neutron Instruments for Research in Coordination Chemistry: Neutron Instruments for Research in Coordination Chemistry
journal, January 2019
- Xue, Zi-Ling; Ramirez-Cuesta, Anibal J.; Brown, Craig M.
- European Journal of Inorganic Chemistry, Vol. 2019, Issue 8
Neutron diffraction structural study of CO 2 binding in mixed-metal CPM-200 metal–organic frameworks
journal, January 2020
- Campanella, Anthony J.; Trump, Benjamin A.; Gosselin, Eric J.
- Chemical Communications, Vol. 56, Issue 17