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

Lee, Jung-Hoon; Siegelman, Rebecca L.; Maserati, Lorenzo; Rangel, Tonatiuh; Helms, Brett A.; Long, Jeffrey R.; Neaton, Jeffrey B.

doi:10.1039/C7SC05217K

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

Journal Article · Wed Jun 13 00:00:00 EDT 2018 · Chemical Science

DOI:https://doi.org/10.1039/C7SC05217K· OSTI ID:1438940

^[1];

^[2];

^[3]; Rangel, Tonatiuh ^[1];

^[4];

^[2]; Neaton, Jeffrey B. ^[1]

Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA, Department of Physics
Department of Chemistry, University of California, Berkeley, USA, Materials Sciences Division
Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA
Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA, Materials Sciences Division

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; 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 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.

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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:: 1438940

Alternate ID(s):: OSTI ID: 1459397

Journal Information:: Chemical Science, Journal Name: Chemical Science Vol. 9 Journal Issue: 23; ISSN 2041-6520

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

Country of Publication:: United Kingdom

Language:: English

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Cited by: 31 works

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Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature Millward, Andrew R.; Yaghi, Omar M. Journal of the American Chemical Society, Vol. 127, Issue 51, p. 17998-17999 https://doi.org/10.1021/ja0570032	journal	December 2005
Selective Binding of O ₂ over N ₂ in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites Bloch, Eric D.; Murray, Leslie J.; Queen, Wendy L. Journal of the American Chemical Society, Vol. 133, Issue 37 https://doi.org/10.1021/ja205976v	journal	September 2011
Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg₂(dobpdc) McDonald, Thomas M.; Lee, Woo Ram; Mason, Jarad A. Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065 https://doi.org/10.1021/ja300034j	journal	April 2012
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