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Title: Modulating supramolecular binding of carbon dioxide in a redox-active porous metal-organic framework

Abstract

Hydrogen bonds dominate many chemical and biological processes, and chemical modification enables control and modulation of host–guest systems. Here in this paper we report a targeted modification of hydrogen bonding and its effect on guest binding in redox-active materials. MFM-300(V III) {[V III 2(OH) 2(L)], LH 4=biphenyl-3,3',5,5'-tetracarboxylic acid} can be oxidized to isostructural MFM-300(V IV), [V IV 2O 2(L)], in which deprotonation of the bridging hydroxyl groups occurs. MFM-300(V III) shows the second highest CO 2 uptake capacity in metal-organic framework materials at 298 K and 1 bar (6.0 mmol g -1) and involves hydrogen bonding between the OH group of the host and the O-donor of CO 2, which binds in an end-on manner, OH∙∙∙ =1.863(1) Å. In contrast, CO 2-loaded MFM-300(V IV) shows CO 2 bound side-on to the oxy group and sandwiched between two phenyl groups involving a unique O CO$$_2$$···c.g.phenyl interaction [3.069(2), 3.146(3) Å]. Lastly, the macroscopic packing of CO 2 in the pores is directly influenced by these primary binding sites.

Authors:
 [1];  [1]; ORCiD logo [2];  [3]; ORCiD logo [1];  [1];  [1];  [4];  [4];  [5];  [2];  [2];  [3];  [6];  [1];  [1]
  1. Univ. of Manchester (United Kingdom). School of Chemistry
  2. Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab., ISIS Neutron Source
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division (CEMD)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  5. Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
  6. Cardiff Univ. (United Kingdom). School of Chemistry
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); 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 Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1356917
Alternate Identifier(s):
OSTI ID: 1379736
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231; SC0001015
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lu, Zhenzhong, Godfrey, Harry G. W., da Silva, Ivan, Cheng, Yongqiang, Savage, Mathew, Tuna, Floriana, McInnes, Eric J. L., Teat, Simon J., Gagnon, Kevin J., Frogley, Mark D., Manuel, Pascal, Rudić, Svemir, Ramirez-Cuesta, Anibal J., Easun, Timothy L., Yang, Sihai, and Schröder, Martin. Modulating supramolecular binding of carbon dioxide in a redox-active porous metal-organic framework. United States: N. p., 2017. Web. doi:10.1038/ncomms14212.
Lu, Zhenzhong, Godfrey, Harry G. W., da Silva, Ivan, Cheng, Yongqiang, Savage, Mathew, Tuna, Floriana, McInnes, Eric J. L., Teat, Simon J., Gagnon, Kevin J., Frogley, Mark D., Manuel, Pascal, Rudić, Svemir, Ramirez-Cuesta, Anibal J., Easun, Timothy L., Yang, Sihai, & Schröder, Martin. Modulating supramolecular binding of carbon dioxide in a redox-active porous metal-organic framework. United States. doi:10.1038/ncomms14212.
Lu, Zhenzhong, Godfrey, Harry G. W., da Silva, Ivan, Cheng, Yongqiang, Savage, Mathew, Tuna, Floriana, McInnes, Eric J. L., Teat, Simon J., Gagnon, Kevin J., Frogley, Mark D., Manuel, Pascal, Rudić, Svemir, Ramirez-Cuesta, Anibal J., Easun, Timothy L., Yang, Sihai, and Schröder, Martin. Mon . "Modulating supramolecular binding of carbon dioxide in a redox-active porous metal-organic framework". United States. doi:10.1038/ncomms14212. https://www.osti.gov/servlets/purl/1356917.
@article{osti_1356917,
title = {Modulating supramolecular binding of carbon dioxide in a redox-active porous metal-organic framework},
author = {Lu, Zhenzhong and Godfrey, Harry G. W. and da Silva, Ivan and Cheng, Yongqiang and Savage, Mathew and Tuna, Floriana and McInnes, Eric J. L. and Teat, Simon J. and Gagnon, Kevin J. and Frogley, Mark D. and Manuel, Pascal and Rudić, Svemir and Ramirez-Cuesta, Anibal J. and Easun, Timothy L. and Yang, Sihai and Schröder, Martin},
abstractNote = {Hydrogen bonds dominate many chemical and biological processes, and chemical modification enables control and modulation of host–guest systems. Here in this paper we report a targeted modification of hydrogen bonding and its effect on guest binding in redox-active materials. MFM-300(VIII) {[VIII2(OH)2(L)], LH4=biphenyl-3,3',5,5'-tetracarboxylic acid} can be oxidized to isostructural MFM-300(VIV), [VIV2O2(L)], in which deprotonation of the bridging hydroxyl groups occurs. MFM-300(VIII) shows the second highest CO2 uptake capacity in metal-organic framework materials at 298 K and 1 bar (6.0 mmol g-1) and involves hydrogen bonding between the OH group of the host and the O-donor of CO2, which binds in an end-on manner, OH∙∙∙ =1.863(1) Å. In contrast, CO2-loaded MFM-300(VIV) shows CO2 bound side-on to the oxy group and sandwiched between two phenyl groups involving a unique OCO$_2$···c.g.phenyl interaction [3.069(2), 3.146(3) Å]. Lastly, the macroscopic packing of CO2 in the pores is directly influenced by these primary binding sites.},
doi = {10.1038/ncomms14212},
journal = {Nature Communications},
number = ,
volume = 8,
place = {United States},
year = {2017},
month = {2}
}

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Figures / Tables:

Figure 1 Figure 1: Structures of MFM-300(V). Views of (a) MFM-300(VIII) and of (b) MFM-300(VIV). The pore size is ~6.7 6.7 Å for both MFM-300(VIII) and MFM-300(VIV) taking into consideration Van der Waals radii. The hydroxyl groups (green and red balls) in MFM-300(VIII) protrude into the channel, which change to O2- bridgemore » (shown as red ball) in MFM-300(VIV).« less

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    • Wang, Zhenqiang; Cohen, Seth M.
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    Probing the hydrogen equilibrium and kinetics in zeolite imidazolate frameworks via molecular dynamics and quasi-elastic neutron scattering experiments
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    Direct Observation and Quantification of CO 2 Binding Within an Amine-Functionalized Nanoporous Solid
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    High-Field, Multifrequency EPR Study of the Vanadium(III) Hexaaqua Cation
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    Influence of the Oxidation State of the Metal Center on the Flexibility and Adsorption Properties of a Porous Metal Organic Framework: MIL-47(V)
    journal, September 2011

    • Leclerc, Hervé; Devic, Thomas; Devautour-Vinot, Sabine
    • The Journal of Physical Chemistry C, Vol. 115, Issue 40
    • DOI: 10.1021/jp206655y

    Water‐stable Adenine‐based MOFs with Polar Pores for Selective CO 2 Capture
    journal, July 2019

    • Maity, Rahul; Singh, Himan Dev; Yadav, Ankit Kumar
    • Chemistry – An Asian Journal, Vol. 14, Issue 20
    • DOI: 10.1002/asia.201901020

    Stepwise observation and quantification and mixed matrix membrane separation of CO 2 within a hydroxy-decorated porous host
    journal, January 2017

    • Morris, Christopher G.; Jacques, Nicholas M.; Godfrey, Harry G. W.
    • Chemical Science, Vol. 8, Issue 4
    • DOI: 10.1039/c6sc04343g

    Microporous mixed-metal mixed-ligand metal organic framework for selective CO 2 capture
    journal, January 2018

    • Maity, Rahul; Chakraborty, Debanjan; Nandi, Shyamapada
    • CrystEngComm, Vol. 20, Issue 39
    • DOI: 10.1039/c8ce00752g

    Direct observation of supramolecular binding of light hydrocarbons in vanadium( iii ) and ( iv ) metal–organic framework materials
    journal, January 2018

    • Lu, Zhenzhong; Godfrey, Harry G. W.; da Silva, Ivan
    • Chemical Science, Vol. 9, Issue 13
    • DOI: 10.1039/c8sc00330k

    Post-synthetic modulation of the charge distribution in a metal–organic framework for optimal binding of carbon dioxide and sulfur dioxide
    journal, January 2019

    • Li, Lei; da Silva, Ivan; Kolokolov, Daniil I.
    • Chemical Science, Vol. 10, Issue 5
    • DOI: 10.1039/c8sc01959b

    A metal–organic framework with suitable pore size and dual functionalities for highly efficient post-combustion CO 2 capture
    journal, January 2019

    • Wen, Hui-Min; Liao, Caijun; Li, Libo
    • Journal of Materials Chemistry A, Vol. 7, Issue 7
    • DOI: 10.1039/c8ta11596f

    Redox-active metal–organic frameworks for energy conversion and storage
    journal, January 2019

    • Calbo, Joaquín; Golomb, Matthias J.; Walsh, Aron
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    • DOI: 10.1039/c9ta04680a

    Three metal–organic framework isomers of different pore sizes for selective CO 2 adsorption and isomerization studies
    journal, January 2020


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.