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

Abstract

Analysis of the CO2 adsorption properties of a well-known series of metal–organic frameworks M2(dobdc) (dobdc4– = 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 contributemore » 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.« less

Authors:
 [1];  [2];  [3];  [3];  [3];  [4];  [3];  [4];  [4];  [5];  [6];  [5];  [1];  [7];  [4];  [8];  [9]
+ Show Author Affiliations
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  3. Univ. of California, Berkeley, CA (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
  5. Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia)
  6. Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia); Australian Synchrotron, Clayton (Australia)
  7. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Ecole Polytechnique Federale de Lausanne (EPFL), Lausanne (Switzerland)
  8. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  9. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States); Univ. of Delaware, Newark, DE (United States)
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1459348
Grant/Contract Number:  
FG02-12ER16362; SC0008688
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 5; Journal Issue: 12; 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

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., and Brown, Craig M. Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn). United States: N. p., 2014. Web. doi:10.1039/C4SC02064B.
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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. Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn). United States. https://doi.org/10.1039/C4SC02064B
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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., and Brown, Craig M. Thu . "Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)". United States. https://doi.org/10.1039/C4SC02064B. https://www.osti.gov/servlets/purl/1459348.
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@article{osti_1459348,
title = {Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)},
author = {Queen, Wendy L. and Hudson, Matthew R. and Bloch, Eric D. and Mason, Jarad A. and Gonzalez, Miguel I. and Lee, Jason S. and Gygi, David and Howe, Joshua D. and Lee, Kyuho and Darwish, Tamim A. and James, Michael and Peterson, Vanessa K. and Teat, Simon J. and Smit, Berend and Neaton, Jeffrey B. and Long, Jeffrey R. and Brown, Craig M.},
abstractNote = {Analysis of the CO2 adsorption properties of a well-known series of metal–organic frameworks M2(dobdc) (dobdc4– = 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.},
doi = {10.1039/C4SC02064B},
journal = {Chemical Science},
number = 12,
volume = 5,
place = {United States},
year = {Thu Aug 28 00:00:00 EDT 2014},
month = {Thu Aug 28 00:00:00 EDT 2014}
}
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https://doi.org/10.1039/C4SC02064B
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Figures / Tables:

Figure 1 Figure 1: Ball and stick model of the M2(dobdc) structure type showing the MO5 polyhedron and (dobdc)4- linker. Orange, red, grey, and black spheres represent the metal, oxygen, carbon, and hydrogen, respectively.
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    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
    • DOI: 10.1002/ejic.201801253

    Homochiral Metal Organic Frameworks and Their Usage for the Enantio-Purification of Racemic Drugs
    journal, October 2018

    • Ullah, Shakir; Yunus, Uzma; Bhatti, Moazzam H.
    • ChemistrySelect, Vol. 3, Issue 37
    • DOI: 10.1002/slct.201802086

    Adsorption and diffusion of CO2 in CPO-27–Ni beads
    journal, August 2019

    Powder X-ray structural studies and reference diffraction patterns for three forms of porous aluminum terephthalate, MIL-53(A1)
    journal, June 2019

    The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion
    journal, July 2017

    • Trickett, Christopher A.; Helal, Aasif; Al-Maythalony, Bassem A.
    • Nature Reviews Materials, Vol. 2, Issue 8
    • DOI: 10.1038/natrevmats.2017.45

    MOF-derived binary mixed metal/metal oxide @carbon nanoporous materials and their novel supercapacitive performances
    journal, January 2016

    • Wang, Y. C.; Li, W. B.; Zhao, L.
    • Physical Chemistry Chemical Physics, Vol. 18, Issue 27
    • DOI: 10.1039/c6cp02374f

    A catalytic role of surface silanol groups in CO 2 capture on the amine-anchored silica support
    journal, January 2018

    • Cho, Moses; Park, Joonho; Yavuz, Cafer T.
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 17
    • DOI: 10.1039/c7cp07973g

    A new strongly paramagnetic cerium-containing microporous MOF for CO 2 fixation under ambient conditions
    journal, January 2017

    • Das, Sabuj Kanti; Chatterjee, Sauvik; Bhunia, Subhajit
    • Dalton Trans., Vol. 46, Issue 40
    • DOI: 10.1039/c7dt02040f

    First principles Monte Carlo simulations of unary and binary adsorption: CO 2 , N 2 , and H 2 O in Mg-MOF-74
    journal, January 2018

    • Fetisov, Evgenii O.; Shah, Mansi S.; Long, Jeffrey R.
    • Chemical Communications, Vol. 54, Issue 77
    • DOI: 10.1039/c8cc06178e

    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
    • DOI: 10.1039/c9cc09904b

    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
    journal, January 2020

    • Dang, Diem Thi-Xuan; Nguyen, Huong Thi-Diem; Thoai, Nam
    • Physical Chemistry Chemical Physics, Vol. 22, Issue 3
    • DOI: 10.1039/c9cp04199k

    A memory nanodevice based on Zn-MOF-74: a molecular dynamics study
    journal, January 2020

    • Suyetin, Mikhail; Heine, Thomas
    • Journal of Materials Chemistry C, Vol. 8, Issue 5
    • DOI: 10.1039/c9tc05915f

    A reversible thermo-responsive 2D Zn( ii ) coordination polymer as a potential self-referenced luminescent thermometer
    journal, January 2020

    • Tom, Lincy; Kurup, M. R. P.
    • Journal of Materials Chemistry C, Vol. 8, Issue 7
    • DOI: 10.1039/c9tc06710h

    Carbon dioxide induced structural phase transition in metal–organic frameworks CPO-27
    journal, January 2020

    • Pato-Doldán, Breogán; Rosnes, Mali H.; Chernyshov, Dmitry
    • CrystEngComm, Vol. 22, Issue 26
    • DOI: 10.1039/d0ce00632g

    Arene guest selectivity and pore flexibility in a metal–organic framework with semi-fluorinated channel walls
    journal, January 2017

    • Smith, Rebecca; Vitórica-Yrezábal, Iñigo J.; Hill, Adrian
    • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Issue 2084
    • DOI: 10.1098/rsta.2016.0031

    An in situ investigation of the water-induced phase transformation of UTSA-74 to MOF-74(Zn)
    text, January 2017

    • Bueken, Bart; Reinsch, Helge; Heidenreich, Niclas
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2017-14168

    Iron Carbide@Carbon Nanocomposites: A Tool Box of Functional Materials
    journal, January 2019

    • Defilippi, Chiara; Mukadam, Mariam; Nicolae, Sabina
    • Materials, Vol. 12, Issue 2
    • DOI: 10.3390/ma12020323

    Paddlewheel SBU based Zn MOFs: Syntheses, Structural Diversity, and CO2 Adsorption Properties
    journal, December 2018

    Engineered Transport in Microporous Materials and Membranes for Clean Energy Technologies
    journal, January 2018

    • Li, Changyi; Meckler, Stephen M.; Smith, Zachary P.
    • Advanced Materials, Vol. 30, Issue 8
    • DOI: 10.1002/adma.201704953

    Chelation of transition metals into MOFs as a promising method for enhancing CO 2 capture: A computational study
    journal, October 2019

    • Hu, Jianbo; Liu, Yang; Liu, Jing
    • AIChE Journal, Vol. 66, Issue 2
    • DOI: 10.1002/aic.16835

    Heterogeneous Amorphous Cu-MOF-74 Catalyst for C-N Coupling Reaction
    journal, October 2018

    Feasibility of CO2 adsorption by solid adsorbents: a review on low-temperature systems
    journal, May 2016

    • Younas, M.; Sohail, M.; Leong, L. K.
    • International Journal of Environmental Science and Technology, Vol. 13, Issue 7
    • DOI: 10.1007/s13762-016-1008-1

    Design of electric field controlled molecular gates mounted on metal–organic frameworks
    journal, January 2017

    • Tam, Benjamin; Yazaydin, Ozgur
    • Journal of Materials Chemistry A, Vol. 5, Issue 18
    • DOI: 10.1039/c7ta00101k

    Tuning the supramolecular isomerism of MOF-74 by controlling the synthesis conditions
    journal, January 2019

    • Gheorghe, Andreea; Imaz, Inhar; van der Vlugt, Jarl Ivar
    • Dalton Transactions, Vol. 48, Issue 27
    • DOI: 10.1039/c9dt01572h

    Exploring the limits of adsorption-based CO 2 capture using MOFs with PVSA – from molecular design to process economics
    journal, January 2020

    • Danaci, David; Bui, Mai; Mac Dowell, Niall
    • Molecular Systems Design & Engineering, Vol. 5, Issue 1
    • DOI: 10.1039/c9me00102f

    Biomimetic O 2 adsorption in an iron metal–organic framework for air separation
    journal, January 2020

    • Reed, Douglas A.; Xiao, Dianne J.; Jiang, Henry Z. H.
    • Chemical Science, Vol. 11, Issue 6
    • DOI: 10.1039/c9sc06047b

    First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
    journal, May 2016

    • Mann, Gregory W.; Lee, Kyuho; Cococcioni, Matteo
    • The Journal of Chemical Physics, Vol. 144, Issue 17
    • DOI: 10.1063/1.4947240

    Production of Methanol from Aqueous CO 2 by Using Co 3 O 4 Nanostructures as Photocatalysts
    journal, January 2019

    • Pocoví-Martínez, Salvador; Zumeta-Dube, Inti; Diaz, David
    • Journal of Nanomaterials, Vol. 2019
    • DOI: 10.1155/2019/6461493

    Entropy in multiple equilibria, compounds with different sites
    text, January 2018

    Locating Gases in Porous Materials: Cryogenic Loading of Fuel-Related Gases Into a Sc-based Metal-Organic Framework under Extreme Pressures
    journal, September 2015

    • Sotelo, Jorge; Woodall, Christopher H.; Allan, Dave R.
    • Angewandte Chemie International Edition, Vol. 54, Issue 45
    • DOI: 10.1002/anie.201506250

    An in situ investigation of the water-induced phase transformation of UTSA-74 to MOF-74(Zn)
    journal, January 2017

    • Bueken, Bart; Reinsch, Helge; Heidenreich, Niclas
    • CrystEngComm, Vol. 19, Issue 29
    • DOI: 10.1039/c7ce00094d

    MOF/polymer composite synthesized using a double solvent method offers enhanced water and CO 2 adsorption properties
    journal, January 2018

    • Peng, Li; Yang, Shuliang; Sun, Daniel T.
    • Chemical Communications, Vol. 54, Issue 75
    • DOI: 10.1039/c8cc05428b
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