Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks

Xu, Jun; Liu, Yifei Michelle; Lipton, Andrew S.; Ye, Jinxing; Hoatson, Gina L.; Milner, Phillip J.; McDonald, Thomas M.; Siegelman, Rebecca L.; Forse, Alexander C.; Smit, Berend; Long, Jeffrey R.; Reimer, Jeffrey A.

doi:10.1021/acs.jpclett.9b02883

Title: Amine Dynamics in Diamine-Appended Mg₂(dobpdc) Metal–Organic Frameworks

Abstract

In this work, variable-temperature ¹⁵N solid-state NMR spectroscopy is used to uncover the dynamics of three diamines appended to the metal–organic framework Mg₂(dobpdc) (dobpdc^4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an important family of CO₂ capture materials. The results imply both bound and free amine nitrogen environments exist when diamines are coordinated to the framework open Mg²⁺ sites. There are rapid exchanges between two nitrogen environments for all three diamines, the rates and energetics of which are quantified by ¹⁵N solid-state NMR data and corroborated by density functional theory calculations and molecular dynamics simulations. The activation energy for the exchange provides a measure of the metal–amine bond strength. The unexpected negative correlation between the metal–amine bond strength and CO₂ adsorption step pressure reveals that metal–amine bond strength is not the only important factor in determining the CO₂ adsorption properties of diamine-appended Mg₂(dobpdc) metal–organic frameworks.

Authors:

^[1];

^[2];

^[3];

^[4]; Hoatson, Gina L. ^[5];

^[6]; McDonald, Thomas M. ^[6];

^[6];

^[2];

^[7];

^[6];

^[6]

Nankai Univ., Tianjin (China); Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Univ. of California, Berkeley, CA (United States); East China Univ. of Science and Technology, Shanghai (China)
College of William and Mary, Williamsburg, VA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Univ. of California, Berkeley, CA (United States); Valais Ecole Polytechnique Fédérale de Lausanne (EPFL), Sion (Switzerland)

Publication Date:: Wed Oct 30 00:00:00 EDT 2019

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Biological and Environmental Research (BER); National Institutes of Health (NIH); National Science foundation (NSF); National Institute of General Medical Sciences (NIGMS); National Natural Science Foundation of China (NSFC); State Key Laboratory of Fine Chemicals

OSTI Identifier:: 1602785

Alternate Identifier(s):: OSTI ID: 1605261

Report Number(s):: PNNL-SA-131857
Journal ID: ISSN 1948-7185

Grant/Contract Number:: AC05-76RL01830; SC0001015; S10OD023532; AC02-05CH11231

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 10; Journal Issue: 22; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; MOF, dynamics, Solid-state NMR, Carbon Capture, DFT and MD; MOF; dynamics; solid-state NMR; carbon capture; DFT and MD

Citation Formats


                    Xu, Jun, Liu, Yifei Michelle, Lipton, Andrew S., Ye, Jinxing, Hoatson, Gina L., Milner, Phillip J., McDonald, Thomas M., Siegelman, Rebecca L., Forse, Alexander C., Smit, Berend, Long, Jeffrey R., and Reimer, Jeffrey A. Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks.  United States: N. p., 2019. 
        Web.  doi:10.1021/acs.jpclett.9b02883.

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                    Xu, Jun, Liu, Yifei Michelle, Lipton, Andrew S., Ye, Jinxing, Hoatson, Gina L., Milner, Phillip J., McDonald, Thomas M., Siegelman, Rebecca L., Forse, Alexander C., Smit, Berend, Long, Jeffrey R., & Reimer, Jeffrey A. Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks.  United States.  https://doi.org/10.1021/acs.jpclett.9b02883

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                    Xu, Jun, Liu, Yifei Michelle, Lipton, Andrew S., Ye, Jinxing, Hoatson, Gina L., Milner, Phillip J., McDonald, Thomas M., Siegelman, Rebecca L., Forse, Alexander C., Smit, Berend, Long, Jeffrey R., and Reimer, Jeffrey A. 2019.  
        "Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks".  United States.  https://doi.org/10.1021/acs.jpclett.9b02883.  https://www.osti.gov/servlets/purl/1602785.

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@article{osti_1602785,

  title        = {Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks},

  author       = {Xu, Jun and Liu, Yifei Michelle and Lipton, Andrew S. and Ye, Jinxing and Hoatson, Gina L. and Milner, Phillip J. and McDonald, Thomas M. and Siegelman, Rebecca L. and Forse, Alexander C. and Smit, Berend and Long, Jeffrey R. and Reimer, Jeffrey A.},

  abstractNote = {In this work, variable-temperature 15N solid-state NMR spectroscopy is used to uncover the dynamics of three diamines appended to the metal–organic framework Mg2(dobpdc) (dobpdc4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an important family of CO2 capture materials. The results imply both bound and free amine nitrogen environments exist when diamines are coordinated to the framework open Mg2+ sites. There are rapid exchanges between two nitrogen environments for all three diamines, the rates and energetics of which are quantified by 15N solid-state NMR data and corroborated by density functional theory calculations and molecular dynamics simulations. The activation energy for the exchange provides a measure of the metal–amine bond strength. The unexpected negative correlation between the metal–amine bond strength and CO2 adsorption step pressure reveals that metal–amine bond strength is not the only important factor in determining the CO2 adsorption properties of diamine-appended Mg2(dobpdc) metal–organic frameworks.},

  doi          = {10.1021/acs.jpclett.9b02883},

  url          = {https://www.osti.gov/biblio/1602785},
  journal      = {Journal of Physical Chemistry Letters},

  issn         = {1948-7185},

  number       = 22,

  volume       = 10,

  place        = {United States},

  year         = {Wed Oct 30 00:00:00 EDT 2019},

  month        = {Wed Oct 30 00:00:00 EDT 2019}

}

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Title: Amine Dynamics in Diamine-Appended Mg2(dobpdc) Metal–Organic Frameworks

Abstract

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Title: Amine Dynamics in Diamine-Appended Mg₂(dobpdc) Metal–Organic Frameworks

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Exchange of Interacting Nuclear Spins in Nuclear Magnetic Resonance. II. Chemical Exchange
journal, September 1962

CPMAS polarization transfer methods for superposed chemical exchange and spin diffusion in organic solids
journal, March 1988

Proton Magnetic Resonance of Hydrocarbons
journal, May 1956

ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal–organic framework
journal, January 2012

Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks
journal, September 2011

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
journal, January 2017

Adsorbate-induced lattice deformation in IRMOF-74 series
journal, January 2017

ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001