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

Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D.; Hudson, Matthew R.; Flacau, Roxana; Vlaisavljevich, Bess; Long, Jeffrey R.; Brown, Craig M.; Queen, Wendy L.

doi:10.1039/C8SC00971F

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

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Chemical Science

DOI:https://doi.org/10.1039/C8SC00971F· OSTI ID:1435854

^[1]; Jawahery, Sudi ^[2];

^[3]; Hudson, Matthew R. ^[4]; Flacau, Roxana ^[5]; Vlaisavljevich, Bess ^[6];

^[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

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; BTT^3-= 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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001015; AC02-05CH11231

OSTI ID:: 1435854

Alternate ID(s):: OSTI ID: 1465423

Journal Information:: Chemical Science, Journal Name: Chemical Science Vol. 9 Journal Issue: 20; ISSN 2041-6520

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 39 works

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CCDC 1582006: Experimental Crystal Structure Determination: TEYLOB : catena-[hexakis(copper(i)) octakis(μ-5,5',5''-(benzene-1,3,5-triyl)tris(tetrazolato))-tris(μ-chloro)-dodeca-copper trichloride hexakis(carbon dioxide) clathrate] Space Group: P m 3 m (221), Cell: a 18.52951(33)Å b 18.52951Å c 18.52951Å, α 90.0° β 90.0° γ 90.0° Asgari, Mehrdad; Jaeahery, Sudi; Bloch, Eric D. The Cambridge Crystallographic Data Centre, 3D viewer; 1 diagram https://doi.org/10.5517/ccdc.csd.cc1q36gh	dataset	October 2017
The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion Trickett, Christopher A.; Helal, Aasif; Al-Maythalony, Bassem A. Nature Reviews Materials, Vol. 2, Issue 8 https://doi.org/10.1038/natrevmats.2017.45	journal	July 2017
A multifunctional Zr( iv )-based metal–organic framework for highly efficient elimination of Cr( vi ) from the aqueous phase Liu, Junmin; Ye, Yu; Sun, Xiaodong Journal of Materials Chemistry A, Vol. 7, Issue 28 https://doi.org/10.1039/c9ta04026a	journal	January 2019
Guest-Induced Emergent Properties in Metal–Organic Frameworks Allendorf, Mark D.; Foster, Michael E.; Léonard, François The Journal of Physical Chemistry Letters, Vol. 6, Issue 7 https://doi.org/10.1021/jz5026883	journal	March 2015
Solvothermal growth of a ruthenium metal–organic framework featuring HKUST-1 structure type as thin films on oxide surfaces Kozachuk, Olesia; Yusenko, Kirill; Noei, Heshmat Chemical Communications, Vol. 47, Issue 30 https://doi.org/10.1039/c1cc11107h	journal	January 2011
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework Dietzel, Pascal D. C.; Panella, Barbara; Hirscher, Michael Chemical Communications, Issue 9 https://doi.org/10.1039/b515434k	journal	January 2006
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] Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric Cambridge Structural Database (CSD) https://doi.org/10.5517/ccdc.csd.cc1q36hj	dataset	October 2017
Understanding Trends in CO ₂ Adsorption in Metal–Organic Frameworks with Open-Metal Sites Poloni, Roberta; Lee, Kyuho; Berger, Robert F. The Journal of Physical Chemistry Letters, Vol. 5, Issue 5 https://doi.org/10.1021/jz500202x	journal	February 2014
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 Dincǎ, Mircea; Long, Jeffrey R. Journal of the American Chemical Society, Vol. 129, Issue 36 https://doi.org/10.1021/ja072871f	journal	September 2007
Observation of Cu2+–H2 Interactions in a Fully Desolvated Sodalite-Type Metal–Organic Framework Dincă, Mircea; Han, Won Seok; Liu, Yun Angewandte Chemie International Edition, Vol. 46, Issue 9 https://doi.org/10.1002/anie.200604362	journal	February 2007
Carbon dioxide adsorption on MIL-100(M) (M=Cr, V, Sc) metal–organic frameworks: IR spectroscopic and thermodynamic studies Cabello, Carlos Palomino; Rumori, Paolo; Palomino, Gemma Turnes Microporous and Mesoporous Materials, Vol. 190 https://doi.org/10.1016/j.micromeso.2014.02.015	journal	May 2014
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang Chemistry of Materials, Vol. 27, Issue 3, p. 668-678 https://doi.org/10.1021/cm502760q	journal	January 2015
Highly-Selective and Reversible O₂ Binding in Cr₃(1,3,5-benzenetricarboxylate)₂ Murray, Leslie J.; Dinca, Mircea; Yano, Junko Journal of the American Chemical Society, Vol. 132, Issue 23, p. 7856-7857 https://doi.org/10.1021/ja1027925	journal	June 2010
Carbon Dioxide Capture in Metal–Organic Frameworks Sumida, Kenji; Rogow, David L.; Mason, Jarad A. Chemical Reviews, Vol. 112, Issue 2, p. 724-781 https://doi.org/10.1021/cr2003272	journal	September 2011
Critical Factors Driving the High Volumetric Uptake of Methane in Cu ₃ (btc) ₂ Hulvey, Zeric; Vlaisavljevich, Bess; Mason, Jarad A. Journal of the American Chemical Society, Vol. 137, Issue 33 https://doi.org/10.1021/jacs.5b06657	journal	August 2015
Reconciling the Discrepancies between Crystallographic Porosity and Guest Access As Exemplified by Zn-HKUST-1 Feldblyum, Jeremy I.; Liu, Ming; Gidley, David W. Journal of the American Chemical Society, Vol. 133, Issue 45 https://doi.org/10.1021/ja2055935	journal	November 2011
Hydrogen storage and carbon dioxide capture in an iron-based sodalite-type metal–organic framework (Fe-BTT) discovered via high-throughput methods Sumida, Kenji; Horike, Satoshi; Kaye, Steven S. Chemical Science, Vol. 1, Issue 2, p. 184-191 https://doi.org/10.1039/c0sc00179a	journal	January 2010
Synthesis and properties of the metal-organic framework Mo3(BTC)2 (TUDMOF-1) Kramer, Markus; Schwarz, Ulrich; Kaskel, Stefan Journal of Materials Chemistry, Vol. 16, Issue 23 https://doi.org/10.1039/b601811d	journal	January 2006
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] Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D. Cambridge Structural Database (CSD) https://doi.org/10.5517/ccdc.csd.cc1q36bc	dataset	October 2017
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] Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric Cambridge Structural Database (CSD) https://doi.org/10.5517/ccdc.csd.cc1q36jk	dataset	October 2017
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes Martin, Marcus G.; Siepmann, J. Ilja https://doi.org/10.1021/jp972543+		March 1998
Hydrogen Storage in the Expanded Pore Metal–Organic Frameworks M ₂ (dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn) Gygi, David; Bloch, Eric D.; Mason, Jarad A. Chemistry of Materials, Vol. 28, Issue 4 https://doi.org/10.1021/acs.chemmater.5b04538	journal	February 2016
Enhanced H₂ Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions Zhou, Wei; Wu, Hui; Yildirim, Taner Journal of the American Chemical Society, Vol. 130, Issue 46, p. 15268-15269 https://doi.org/10.1021/ja807023q	journal	November 2008
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
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] Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D. Cambridge Structural Database (CSD) https://doi.org/10.5517/ccdc.csd.cc1q369b	dataset	October 2017
Enhanced Binding Affinity, Remarkable Selectivity, and High Capacity of CO2 by Dual Functionalization of a rht-Type Metal-Organic Framework Li, Baiyan; Zhang, Zhijuan; Li, Yi Angewandte Chemie International Edition, Vol. 51, Issue 6 https://doi.org/10.1002/anie.201105966	journal	December 2011
Hydrogen Storage and Selective, Reversible O ₂ Adsorption in a Metal-Organic Framework with Open Chromium(II) Sites Bloch, Eric D.; Queen, Wendy L.; Hudson, Matthew R. Angewandte Chemie, Vol. 128, Issue 30 https://doi.org/10.1002/ange.201602950	journal	June 2016
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] Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric Cambridge Structural Database (CSD) https://doi.org/10.5517/ccdc.csd.cc1q36cd	dataset	October 2017
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° Asgari, Mehrdad; Jawahery, Sudi; Bloch, Eric D. The Cambridge Crystallographic Data Centre, 3D viewer; 1 diagram https://doi.org/10.5517/ccdc.csd.cc1q36kl	dataset	October 2017
Recent Advances in Carbon Capture with Metal–Organic Frameworks Stylianou, Kyriakos C.; Queen, Wendy L. CHIMIA International Journal for Chemistry, Vol. 69, Issue 5 https://doi.org/10.2533/chimia.2015.274	journal	May 2015
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals Yu, Decai; Yazaydin, A. Ozgur; Lane, Joseph R. Chemical Science, Vol. 4, Issue 9 https://doi.org/10.1039/c3sc51319j	journal	January 2013
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 Kapelewski, Matthew T.; Geier, Stephen J.; Hudson, Matthew R. Journal of the American Chemical Society, Vol. 136, Issue 34, p. 12119-12129 https://doi.org/10.1021/ja506230r	journal	August 2014
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J. Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871 https://doi.org/10.1021/ja8036096	journal	August 2008
The Counterion Effect of Imidazolium‐Type Poly(ionic liquid) Brushes on Carbon Dioxide Adsorption Li, Na; Qu, Rong; Han, Xiaoyu ChemPlusChem, Vol. 84, Issue 3 https://doi.org/10.1002/cplu.201800636	journal	March 2019
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 Tang, Feiying; Hou, Jianan; Liang, Kaixin European Journal of Inorganic Chemistry, Vol. 2018, Issue 37 https://doi.org/10.1002/ejic.201800764	journal	October 2018
Neutron Instruments for Research in Coordination Chemistry: Neutron Instruments for Research in Coordination Chemistry Xue, Zi-Ling; Ramirez-Cuesta, Anibal J.; Brown, Craig M. European Journal of Inorganic Chemistry, Vol. 2019, Issue 8 https://doi.org/10.1002/ejic.201801076	journal	January 2019
Neutron diffraction structural study of CO ₂ binding in mixed-metal CPM-200 metal–organic frameworks Campanella, Anthony J.; Trump, Benjamin A.; Gosselin, Eric J. Chemical Communications, Vol. 56, Issue 17 https://doi.org/10.1039/c9cc09904b	journal	January 2020

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