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Title: Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks

Abstract

The family of diamine-appended metal–organic frameworks exemplified by compounds of the type mmen–M 2(dobpdc) (mmen = N,N'-dimethylethylenediamine; M = Mg, Mn, Fe, Co, Zn; dobpdc 4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) are adsorbents with significant potential for carbon capture, due to their high working capacities and strong selectivity for CO 2 that stem from a cooperative adsorption mechanism. Herein, we use first-principles density functional theory (DFT) calculations to quantitatively investigate the role of mmen ligands in dictating the framework properties. Our van der Waals-corrected DFT calculations indicate that electrostatic interactions between ammonium carbamate units significantly enhance the CO 2 binding strength relative to the unfunctionalized frameworks. Additionally, our computed energetics show that mmen–M 2(dobpdc) materials can selectively adsorb CO 2 under humid conditions, in agreement with experimental observations. The calculations further predict an increase of 112% and 124% in the orientationally-averaged Young's modulus E and shear modulus G, respectively, for mmen–Zn 2(dobpdc) compared to Zn 2(dobpdc), revealing a dramatic enhancement of mechanical properties associated with diamine functionalization. Taken together, our calculations demonstrate how functionalization with mmen ligands can enhance framework gas adsorption and mechanical properties.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3];  [1]; ORCiD logo [4]; ORCiD logo [2];  [1]
  1. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA, Department of Physics
  2. Department of Chemistry, University of California, Berkeley, USA, Materials Sciences Division
  3. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA
  4. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA, Materials Sciences Division
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1438940
Alternate Identifier(s):
OSTI ID: 1459397
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: 23; 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

Lee, Jung-Hoon, Siegelman, Rebecca L., Maserati, Lorenzo, Rangel, Tonatiuh, Helms, Brett A., Long, Jeffrey R., and Neaton, Jeffrey B. Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks. United Kingdom: N. p., 2018. Web. doi:10.1039/C7SC05217K.
Lee, Jung-Hoon, Siegelman, Rebecca L., Maserati, Lorenzo, Rangel, Tonatiuh, Helms, Brett A., Long, Jeffrey R., & Neaton, Jeffrey B. Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks. United Kingdom. doi:10.1039/C7SC05217K.
Lee, Jung-Hoon, Siegelman, Rebecca L., Maserati, Lorenzo, Rangel, Tonatiuh, Helms, Brett A., Long, Jeffrey R., and Neaton, Jeffrey B. Wed . "Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks". United Kingdom. doi:10.1039/C7SC05217K.
@article{osti_1438940,
title = {Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks},
author = {Lee, Jung-Hoon and Siegelman, Rebecca L. and Maserati, Lorenzo and Rangel, Tonatiuh and Helms, Brett A. and Long, Jeffrey R. and Neaton, Jeffrey B.},
abstractNote = {The family of diamine-appended metal–organic frameworks exemplified by compounds of the type mmen–M2(dobpdc) (mmen = N,N'-dimethylethylenediamine; M = Mg, Mn, Fe, Co, Zn; dobpdc4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) are adsorbents with significant potential for carbon capture, due to their high working capacities and strong selectivity for CO2 that stem from a cooperative adsorption mechanism. Herein, we use first-principles density functional theory (DFT) calculations to quantitatively investigate the role of mmen ligands in dictating the framework properties. Our van der Waals-corrected DFT calculations indicate that electrostatic interactions between ammonium carbamate units significantly enhance the CO2 binding strength relative to the unfunctionalized frameworks. Additionally, our computed energetics show that mmen–M2(dobpdc) materials can selectively adsorb CO2 under humid conditions, in agreement with experimental observations. The calculations further predict an increase of 112% and 124% in the orientationally-averaged Young's modulus E and shear modulus G, respectively, for mmen–Zn2(dobpdc) compared to Zn2(dobpdc), revealing a dramatic enhancement of mechanical properties associated with diamine functionalization. Taken together, our calculations demonstrate how functionalization with mmen ligands can enhance framework gas adsorption and mechanical properties.},
doi = {10.1039/C7SC05217K},
journal = {Chemical Science},
number = 23,
volume = 9,
place = {United Kingdom},
year = {2018},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C7SC05217K

Citation Metrics:
Cited by: 5 works
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Figures / Tables:

Fig. 1 Fig. 1: (a) The optimized crystal structure of mmen–Zn2(dobpdc). (b) Well-ordered ammonium carbamate chain formed upon CO2 insertion. (c) Depictions of empty, isolated, and chain geometries along the channel direction (c-axis in the P3221 setting). (d) Potential curves of empty, isolated, and chain geometries compared to the experimental Zn–OCO2 distancemore » indicated by the dotted line.« less

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    Works referencing / citing this record:

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    Hydrogen Storage in the Expanded Pore Metal–Organic Frameworks M 2 (dobpdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
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    • Vlaisavljevich, Bess; Huck, Johanna; Hulvey, Zeric
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    • Sumida, Kenji; Rogow, David L.; Mason, Jarad A.
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    Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature
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    • Millward, Andrew R.; Yaghi, Omar M.
    • Journal of the American Chemical Society, Vol. 127, Issue 51, p. 17998-17999
    • DOI: 10.1021/ja0570032

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    • DOI: 10.1021/ja205976v

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    • Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065
    • DOI: 10.1021/ja300034j

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