Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D.; Mason, Jarad A.; Gonzalez, Miguel I.; Lee, Jason S.; Gygi, David; Howe, Joshua D.; Lee, Kyuho; Darwish, Tamim A.; James, Michael; Peterson, Vanessa K.; Teat, Simon J.; Smit, Berend; Neaton, Jeffrey B.; Long, Jeffrey R.; Brown, Craig M.

doi:10.1039/C4SC02064B

Title: Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M₂(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Journal Article · Thu Aug 28 00:00:00 EDT 2014 · Chemical Science

DOI:https://doi.org/10.1039/C4SC02064B· OSTI ID:1459348

Queen, Wendy L. ^[1]; Hudson, Matthew R. ^[2]; Bloch, Eric D. ^[3]; Mason, Jarad A. ^[3]; Gonzalez, Miguel I. ^[3]; Lee, Jason S. ^[4]; Gygi, David ^[3]; Howe, Joshua D. ^[4]; Lee, Kyuho ^[4]; Darwish, Tamim A. ^[5]; James, Michael ^[6]; Peterson, Vanessa K. ^[5]; Teat, Simon J. ^[1]; Smit, Berend ^[7]; Neaton, Jeffrey B. ^[4]; Long, Jeffrey R. ^[8]; Brown, Craig M. ^[9]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia)
Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia); Australian Synchrotron, Clayton (Australia)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Ecole Polytechnique Federale de Lausanne (EPFL), Lausanne (Switzerland)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Delaware, Newark, DE (United States)

Analysis of the CO₂ adsorption properties of a well-known series of metal–organic frameworks M₂(dobdc) (dobdc^4– = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to identify the host–guest interactions that lead to significant differences in isosteric heats of CO₂ adsorption. Neutron and X-ray powder diffraction and single crystal X-ray diffraction experiments are used to unveil the site-specific binding properties of CO₂ within many of these materials while systematically varying both the amount of CO₂ and the temperature. Unlike previous studies, we show that CO₂ adsorbed at the metal cations exhibits intramolecular angles with minimal deviations from 180°, a finding that indicates a strongly electrostatic and physisorptive interaction with the framework surface and sheds more light on the ongoing discussion regarding whether CO₂ adsorbs in a linear or nonlinear geometry. This has important implications for proposals that have been made to utilize these materials for the activation and chemical conversion of CO₂. For the weaker CO₂ adsorbents, significant elongation of the metal–O(CO₂) distances are observed and diffraction experiments additionally reveal that secondary CO₂ adsorption sites, while likely stabilized by the population of the primary adsorption sites, significantly contribute to adsorption behavior at ambient temperature. In conclusion, density functional theory calculations including van der Waals dispersion quantitatively corroborate and rationalize observations regarding intramolecular CO₂ angles and trends in relative geometric properties and heats of adsorption in the M₂(dobdc)–CO₂ adducts.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: FG02-12ER16362; SC0008688

OSTI ID:: 1459348

Journal Information:: Chemical Science, Vol. 5, Issue 12; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 266 works

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Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory Dang, Diem Thi-Xuan; Nguyen, Huong Thi-Diem; Thoai, Nam Physical Chemistry Chemical Physics, Vol. 22, Issue 3 https://doi.org/10.1039/c9cp04199k	journal	January 2020
A memory nanodevice based on Zn-MOF-74: a molecular dynamics study Suyetin, Mikhail; Heine, Thomas Journal of Materials Chemistry C, Vol. 8, Issue 5 https://doi.org/10.1039/c9tc05915f	journal	January 2020
A reversible thermo-responsive 2D Zn( ii ) coordination polymer as a potential self-referenced luminescent thermometer Tom, Lincy; Kurup, M. R. P. Journal of Materials Chemistry C, Vol. 8, Issue 7 https://doi.org/10.1039/c9tc06710h	journal	January 2020
Carbon dioxide induced structural phase transition in metal–organic frameworks CPO-27 Pato-Doldán, Breogán; Rosnes, Mali H.; Chernyshov, Dmitry CrystEngComm, Vol. 22, Issue 26 https://doi.org/10.1039/d0ce00632g	journal	January 2020
Arene guest selectivity and pore flexibility in a metal–organic framework with semi-fluorinated channel walls Smith, Rebecca; Vitórica-Yrezábal, Iñigo J.; Hill, Adrian Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Issue 2084 https://doi.org/10.1098/rsta.2016.0031	journal	January 2017
An in situ investigation of the water-induced phase transformation of UTSA-74 to MOF-74(Zn) Bueken, Bart; Reinsch, Helge; Heidenreich, Niclas Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2017-14168	text	January 2017
Iron Carbide@Carbon Nanocomposites: A Tool Box of Functional Materials Defilippi, Chiara; Mukadam, Mariam; Nicolae, Sabina Materials, Vol. 12, Issue 2 https://doi.org/10.3390/ma12020323	journal	January 2019
Paddlewheel SBU based Zn MOFs: Syntheses, Structural Diversity, and CO2 Adsorption Properties Lin, Ting-Ru; Lee, Cheng-Hua; Lan, Yi-Chen Polymers, Vol. 10, Issue 12 https://doi.org/10.3390/polym10121398	journal	December 2018
Engineered Transport in Microporous Materials and Membranes for Clean Energy Technologies Li, Changyi; Meckler, Stephen M.; Smith, Zachary P. Advanced Materials, Vol. 30, Issue 8 https://doi.org/10.1002/adma.201704953	journal	January 2018
Chelation of transition metals into MOFs as a promising method for enhancing CO ₂ capture: A computational study Hu, Jianbo; Liu, Yang; Liu, Jing AIChE Journal, Vol. 66, Issue 2 https://doi.org/10.1002/aic.16835	journal	October 2019
Heterogeneous Amorphous Cu-MOF-74 Catalyst for C-N Coupling Reaction Ma, Peilong; Meng, Fei; Wang, Nan ChemistrySelect, Vol. 3, Issue 38 https://doi.org/10.1002/slct.201802837	journal	October 2018
Feasibility of CO2 adsorption by solid adsorbents: a review on low-temperature systems Younas, M.; Sohail, M.; Leong, L. K. International Journal of Environmental Science and Technology, Vol. 13, Issue 7 https://doi.org/10.1007/s13762-016-1008-1	journal	May 2016
Design of electric field controlled molecular gates mounted on metal–organic frameworks Tam, Benjamin; Yazaydin, Ozgur Journal of Materials Chemistry A, Vol. 5, Issue 18 https://doi.org/10.1039/c7ta00101k	journal	January 2017
Tuning the supramolecular isomerism of MOF-74 by controlling the synthesis conditions Gheorghe, Andreea; Imaz, Inhar; van der Vlugt, Jarl Ivar Dalton Transactions, Vol. 48, Issue 27 https://doi.org/10.1039/c9dt01572h	journal	January 2019
Exploring the limits of adsorption-based CO ₂ capture using MOFs with PVSA – from molecular design to process economics Danaci, David; Bui, Mai; Mac Dowell, Niall Molecular Systems Design & Engineering, Vol. 5, Issue 1 https://doi.org/10.1039/c9me00102f	journal	January 2020
Biomimetic O ₂ adsorption in an iron metal–organic framework for air separation Reed, Douglas A.; Xiao, Dianne J.; Jiang, Henry Z. H. Chemical Science, Vol. 11, Issue 6 https://doi.org/10.1039/c9sc06047b	journal	January 2020
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947240	journal	May 2016
Production of Methanol from Aqueous CO ₂ by Using Co ₃ O ₄ Nanostructures as Photocatalysts Pocoví-Martínez, Salvador; Zumeta-Dube, Inti; Diaz, David Journal of Nanomaterials, Vol. 2019 https://doi.org/10.1155/2019/6461493	journal	January 2019
Entropy in multiple equilibria, compounds with different sites Calzaferri, Gion Royal Society of Chemistry https://doi.org/10.7892/boris.125593	text	January 2018
From partial to complete neutralization of 2,5-dihydroxyterephthalic acid in the Li–Na system: crystal chemistry and electrochemical behavior of Na ₂ Li ₂ C ₈ H ₂ O ₆ vs. Li Quarez, Éric; Jouhara, Alia; Grolleau, Stéphane CrystEngComm, Vol. 22, Issue 9 https://doi.org/10.1039/c9ce01674k	journal	January 2020
Locating Gases in Porous Materials: Cryogenic Loading of Fuel-Related Gases Into a Sc-based Metal-Organic Framework under Extreme Pressures Sotelo, Jorge; Woodall, Christopher H.; Allan, Dave R. Angewandte Chemie International Edition, Vol. 54, Issue 45 https://doi.org/10.1002/anie.201506250	journal	September 2015
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Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M₂(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Chemical Science · OSTI ID:1459348

Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D.; +15 more

Record High Hydrogen Storage Capacity in the Metal–Organic Framework Ni₂(m-dobdc) at Near-Ambient Temperatures

Journal Article · Wed Nov 07 00:00:00 EST 2018 · Chemistry of Materials · OSTI ID:1459348

Kapelewski, Matthew T.; Runčevski, Tomče; Tarver, Jacob D.; +8 more

Record High Hydrogen Storage Capacity in the Metal–Organic Framework Ni₂ (m-dobdc) at Near-Ambient Temperatures

Journal Article · Mon Oct 29 00:00:00 EDT 2018 · Chemistry of Materials · OSTI ID:1459348

Kapelewski, Matthew T.; Runčevski, Tomče; Tarver, Jacob D.; +8 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

CCDC 1002993: Experimental Crystal Structure Determination: COKMEW : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-iron carbon dioxide] Space Group: R 3 (148), Cell: a 26.0349(5)Å b 26.0349Å c 6.85076(18)Å, α 90.0° β 90.0° γ 120.0° Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12npm1 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1002994: Experimental Crystal Structure Determination: COKMIA : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-cobalt carbon dioxide] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12npn2 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1002995: Experimental Crystal Structure Determination: COKMOG : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-copper carbon dioxide] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12npp3 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1002997: Experimental Crystal Structure Determination: COKNAT : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-zinc carbon dioxide] Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12npr5 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1002998: Experimental Crystal Structure Determination: SATNOR02 : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-cobalt] Space Group: R 3 (148), Cell: a 25.9067(9)Å b 25.9067Å c 6.8548(5)Å, α 90.0° β 90.0° γ 120.0° Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12nps6 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003001: Experimental Crystal Structure Determination: COKNUN : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-manganese] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12npw9 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003002: Experimental Crystal Structure Determination: WOBHIF03 : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-zinc] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12npxb The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003008: Experimental Crystal Structure Determination: COKPEZ : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-magnesium carbon dioxide] Space Group: R 3 (148), Cell: a 25.8728(8)Å b 25.8728Å c 6.87004(30)Å, α 90.0° β 90.0° γ 120.0° Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12nq3k The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003009: Experimental Crystal Structure Determination: COKPID : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-bis(carbon dioxide)-di-iron carbon dioxide] Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12nq4l The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003011: Experimental Crystal Structure Determination: COKPUP : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-bis(carbon dioxide)-di-zinc carbon dioxide] Space Group: R 3 (148), Cell: a 25.8504(20)Å b 25.8504Å c 6.8072(8)Å, α 90.0° β 90.0° γ 120.0° Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12nq6n The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003012: Experimental Crystal Structure Determination: COKQAW : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-copper carbon dioxide] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12nq7p The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003013: Experimental Crystal Structure Determination: COKQEA : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-bis(carbon dioxide)-di-cobalt carbon dioxide] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12nq8q The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003014: Experimental Crystal Structure Determination: COKQIE : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-iron carbon dioxide] Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12nq9r The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003015: Experimental Crystal Structure Determination: COKQOK : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-zinc carbon dioxide] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12nqbs The current record is supplemented by this dataset	dataset	May 2014
CCDC 1002999: Experimental Crystal Structure Determination: COKNIB : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-copper] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12npt7 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003000: Experimental Crystal Structure Determination: COKNOH : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-iron] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12npv8 The current record is supplemented by this dataset	dataset	May 2014
CCDC 1003010: Experimental Crystal Structure Determination: COKPOJ : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-bis(carbon dioxide)-di-cobalt carbon dioxide] Queen, Wendy; Hudson, Matthew; Bloch, Eric https://doi.org/10.5517/cc12nq5m The current record is supplemented by this dataset	dataset	May 2014
CCDC 1002996: Experimental Crystal Structure Determination: COKMUM : catena-[(μ-2,5-dioxido-1,4-benzenedicarboxylato)-di-manganese carbon dioxide] Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. https://doi.org/10.5517/cc12npq4 The current record is supplemented by this dataset	dataset	May 2014

Title: Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

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