Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)

Forse, Alexander C.; Altobelli, Stephen A.; Benders, Stefan; Conradi, Mark S.; Reimer, Jeffrey A.

doi:10.1021/acs.jpcc.8b02843

Title: Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn₂(dobpdc)

Journal Article · Mon Jun 11 00:00:00 EDT 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.8b02843· OSTI ID:1464169

^[1]; Altobelli, Stephen A. ^[2]; Benders, Stefan ^[3]; Conradi, Mark S. ^[2];

^[4]

Univ. of California, Berkeley, CA (United States). Dept. of Chemistry. Dept. of Chemical and Biomolecular Engineering. Berkeley Energy and Climate Inst.
ABQMR, Inc., Albuquerque, NM (United States)
RWTH Aachen Univ. (Germany). Inst. of Technical and Macromolecular Chemistry (ITMC)
Univ. of California, Berkeley, CA (United States). Dept. of Chemical and Biomolecular Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division

The diffusion of gases confined in nanoporous materials underpins membrane and adsorption-based gas separations, yet relatively few measurements of diffusion coefficients in the promising class of materials, metal–organic frameworks (MOFs), have been reported to date. Recently we reported self-diffusion coefficients for ¹³CO₂ in the MOF Zn₂(dobpdc) (dobpdc^4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) which has one-dimensional channels with a diameter of approximately 2 nm [Forse, A. C.; J. Am. Chem. Soc. 2018, 140, 1663-1673]. By analyzing the evolution of the residual ¹³C chemical shift anisotropy line shape at different gradient strengths, we obtained self-diffusion coefficients both along (D_∥) and between (D_⊥) the one-dimensional MOF channels. The observation of nonzero D_⊥ was unexpected based on the single crystal X-ray diffraction structure and flexible lattice molecular dynamics simulations, and we proposed that structural defects may be responsible for self-diffusion between the MOF channels. In this paper we revisit this analysis and show that homogeneous line broadening must be taken into account to obtain accurate values for D_⊥. In the presence of homogeneous line broadening, intensity at a particular NMR frequency represents signal from crystals with a range of orientations relative to the applied magnetic field and magnetic gradient field. To quantify these effects, we perform spectral simulations that take into account homogeneous broadening and allow improved D_⊥ values to be obtained. Finally, our new analysis best supports nonzero D_⊥ at all studied dosing pressures and shows that our previous analysis overestimated D_⊥.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0001015

OSTI ID:: 1464169

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 27; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 13 works

Citation information provided by
Web of Science

References (56)

Diffusion in Nanoporous Materials Kärger, Jörg; Ruthven, Douglas M.; Theodorou, Doros N. https://doi.org/10.1002/9783527651276	book	April 2012
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian Nature, Vol. 519, Issue 7543 https://doi.org/10.1038/nature14327	journal	March 2015
A spin transition mechanism for cooperative adsorption in metal–organic frameworks Reed, Douglas A.; Keitz, Benjamin K.; Oktawiec, Julia Nature, Vol. 550, Issue 7674 https://doi.org/10.1038/nature23674	journal	September 2017
Selective nitrogen capture by porous hybrid materials containing accessible transition metal ion sites Yoon, Ji Woong; Chang, Hyunju; Lee, Seung-Joon Nature Materials, Vol. 16, Issue 5 https://doi.org/10.1038/nmat4825	journal	December 2016
Separation of Hexane Isomers in a Metal-Organic Framework with Triangular Channels Herm, Z. R.; Wiers, B. M.; Mason, J. A. Science, Vol. 340, Issue 6135, p. 960-964 https://doi.org/10.1126/science.1234071	journal	May 2013
Large-Pore Apertures in a Series of Metal-Organic Frameworks Deng, H.; Grunder, S.; Cordova, K. E. Science, Vol. 336, Issue 6084, p. 1018-1023 https://doi.org/10.1126/science.1220131	journal	May 2012
Maximizing the right stuff: The trade-off between membrane permeability and selectivity Park, Ho Bum; Kamcev, Jovan; Robeson, Lloyd M. Science, Vol. 356, Issue 6343 https://doi.org/10.1126/science.aab0530	journal	June 2017
Diffusion of Small Molecules in Metal Organic Framework Materials Canepa, Pieremanuele; Nijem, Nour; Chabal, Yves J. Physical Review Letters, Vol. 110, Issue 2 https://doi.org/10.1103/PhysRevLett.110.026102	journal	January 2013
Role of Hydrogen Bonding on Transport of Coadsorbed Gases in Metal–Organic Frameworks Materials Tan, Kui; Jensen, Stephanie; Zuluaga, Sebastian Journal of the American Chemical Society, Vol. 140, Issue 3 https://doi.org/10.1021/jacs.7b09943	journal	January 2018
Diffusion of CO ₂ in Large Crystals of Cu-BTC MOF Tovar, Trenton M.; Zhao, Junjie; Nunn, William T. Journal of the American Chemical Society, Vol. 138, Issue 36 https://doi.org/10.1021/jacs.6b05930	journal	September 2016
Self and Transport Diffusivity of CO ₂ in the Metal−Organic Framework MIL-47(V) Explored by Quasi-elastic Neutron Scattering Experiments and Molecular Dynamics Simulations Salles, Fabrice; Jobic, Hervé; Devic, Thomas ACS Nano, Vol. 4, Issue 1 https://doi.org/10.1021/nn901132k	journal	December 2009
Experimental Evidence Supported by Simulations of a Very High $H_{2}$ Diffusion in Metal Organic Framework Materials Salles, F.; Jobic, H.; Maurin, G. Physical Review Letters, Vol. 100, Issue 24 https://doi.org/10.1103/PhysRevLett.100.245901	journal	June 2008
Observation of single-file diffusion in a MOF Jobic, H. Physical Chemistry Chemical Physics, Vol. 18, Issue 26 https://doi.org/10.1039/C6CP00410E	journal	January 2016
Intracrystalline Diffusivities and Surface Permeabilities Deduced from Transient Concentration Profiles: Methanol in MOF Manganese Formate Kortunov, Pavel V.; Heinke, Lars; Arnold, Mirko Journal of the American Chemical Society, Vol. 129, Issue 25 https://doi.org/10.1021/ja071265h	journal	June 2007
Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations Verploegh, Ross J.; Wu, Ying; Boulfelfel, Salah Eddine The Journal of Physical Chemistry C, Vol. 122, Issue 10 https://doi.org/10.1021/acs.jpcc.8b00781	journal	February 2018
The predictive power of classical transition state theory revealed in diffusion studies with MOF ZIF-8 Chmelik, Christian; Kärger, Jörg Microporous and Mesoporous Materials, Vol. 225 https://doi.org/10.1016/j.micromeso.2015.11.051	journal	May 2016
NMR Studies on the Diffusion of Hydrocarbons on the Metal-Organic Framework Material MOF-5 Stallmach, Frank; Gröger, Stefan; Künzel, Volker Angewandte Chemie International Edition, Vol. 45, Issue 13, p. 2123-2126 https://doi.org/10.1002/anie.200502553	journal	March 2006
13C NMR study of diffusion anisotropy of carbon dioxide adsorbed in nanoporous DMOF-1 Peksa, Mikuláš; Lang, Jan; Stallmach, Frank Microporous and Mesoporous Materials, Vol. 205 https://doi.org/10.1016/j.micromeso.2014.09.039	journal	March 2015
Relationship between long-range diffusion and diffusion in the ZIF-8 and polymer phases of a mixed-matrix membrane by high field NMR diffusometry Mueller, Robert; Zhang, Suihua; Zhang, Chen Journal of Membrane Science, Vol. 477 https://doi.org/10.1016/j.memsci.2014.12.015	journal	March 2015
Microscopic diffusion of pure and mixed methane and carbon dioxide in ZIF-11 by high field diffusion NMR Forman, Evan M.; Pimentel, Brian R.; Ziegler, Kirk J. Microporous and Mesoporous Materials, Vol. 248 https://doi.org/10.1016/j.micromeso.2017.04.041	journal	August 2017
Mixture diffusion of adsorbed organic compounds in metal-organic frameworks as studied by magic-angle spinning pulsed-field gradient nuclear magnetic resonance Gratz, Marcel; Hertel, Stefan; Wehring, Markus New Journal of Physics, Vol. 13, Issue 4 https://doi.org/10.1088/1367-2630/13/4/045016	journal	April 2011
Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn ₂ (dobpdc) Forse, Alexander C.; Gonzalez, Miguel I.; Siegelman, Rebecca L. Journal of the American Chemical Society, Vol. 140, Issue 5 https://doi.org/10.1021/jacs.7b09453	journal	January 2018
NMR studies of carbon dioxide and methane self-diffusion in ZIF-8 at elevated gas pressures Pusch, Anne-Kristin; Splith, Tobias; Moschkowitz, Lutz Adsorption, Vol. 18, Issue 5-6 https://doi.org/10.1007/s10450-012-9414-2	journal	September 2012
Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations Wehring, M.; Gascon, J.; Dubbeldam, D. The Journal of Physical Chemistry C, Vol. 114, Issue 23 https://doi.org/10.1021/jp102212w	journal	May 2010
Molecular Dynamics Phenomena of Water in the Metalorganic Framework MIL-100(Al), as Revealed by Pulsed Field Gradient NMR and Atomistic Simulation Splith, Tobias; Pantatosaki, Evangelia; Kolokathis, Panagiotis D. The Journal of Physical Chemistry C, Vol. 121, Issue 33 https://doi.org/10.1021/acs.jpcc.7b06240	journal	August 2017
Translational Dynamics and Magnetic Resonance: Principles of Pulsed Gradient Spin Echo NMR Callaghan, Paul T. https://doi.org/10.1093/acprof:oso/9780199556984.001.0001	book	September 2011
NMR methods applied to anisotropic diffusion: NMR methods applied to anisotropic diffusion Furó, István; Dvinskikh, Sergey V. Magnetic Resonance in Chemistry, Vol. 40, Issue 13 https://doi.org/10.1002/mrc.1123	journal	November 2002
${}^{7}{Li}$ diffusion constant in the superionic conductor ${Li}_{3}$ N measured by NMR Bechtold-Schweickert, E.; Mali, M.; Roos, J. Physical Review B, Vol. 30, Issue 5 https://doi.org/10.1103/PhysRevB.30.2891	journal	September 1984
Diffusion processes in the superionic conductor ${Li}_{3}$ N: An NMR study Brinkmann, D.; Mali, M.; Roos, J. Physical Review B, Vol. 26, Issue 9 https://doi.org/10.1103/PhysRevB.26.4810	journal	November 1982
PFG n.m.r. study of diffusion anisotropy in oriented ZSM-5 type zeolite crystallites Hong, U.; Kärger, J.; Kramer, R. Zeolites, Vol. 11, Issue 8 https://doi.org/10.1016/S0144-2449(05)80061-2	journal	November 1991
Evidence of Anisotropic Self-Diffusion of Guest Molecules in Nanoporous Materials of MCM-41 Type Stallmach, Frank; Kärger, Jörg; Krause, Cordula Journal of the American Chemical Society, Vol. 122, Issue 38 https://doi.org/10.1021/ja001106x	journal	September 2000
PFG NMR diffusion measurements of CH4 and CO2 through large ZSM-58-crystals Bleken, Bjørn-Tore Lønstad; Lillerud, Karl Petter; Splith, Tobias Microporous and Mesoporous Materials, Vol. 182 https://doi.org/10.1016/j.micromeso.2013.08.004	journal	December 2013
Quantitative in vivo assessment of lung microstructure at the alveolar level with hyperpolarized 3He diffusion MRI Yablonskiy, D. A.; Sukstanskii, A. L.; Leawoods, J. C. Proceedings of the National Academy of Sciences, Vol. 99, Issue 5 https://doi.org/10.1073/pnas.052594699	journal	February 2002
The measurement of diffusion using deuterium pulsed field gradient nuclear magnetic resonance Callaghan, P. T.; Le Gros, M. A.; Pinder, D. N. The Journal of Chemical Physics, Vol. 79, Issue 12 https://doi.org/10.1063/1.445745	journal	December 1983
Measurement of the Principal Values of the Anisotropic Diffusion Tensor in an Unoriented Sample by Exploiting the Chemical Shift Anisotropy: 19F PGSE NMR with Homonuclear Decoupling Dvinskikh, S. V.; Furó, I. Journal of Magnetic Resonance, Vol. 148, Issue 1 https://doi.org/10.1006/jmre.2000.2208	journal	January 2001
Molecular Mechanism of Lateral Diffusion of Fluorosurfactants. A ¹⁹ F NMR Study Kadi, M.; Dvinskikh, S. V.; Furó, I. Langmuir, Vol. 18, Issue 12 https://doi.org/10.1021/la0116544	journal	June 2002
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
Application of a High-Throughput Analyzer in Evaluating Solid Adsorbents for Post-Combustion Carbon Capture via Multicomponent Adsorption of CO ₂ , N ₂ , and H ₂ O Mason, Jarad A.; McDonald, Thomas M.; Bae, Tae-Hyun Journal of the American Chemical Society, Vol. 137, Issue 14 https://doi.org/10.1021/jacs.5b00838	journal	April 2015
Controlling Cooperative CO ₂ Adsorption in Diamine-Appended Mg ₂ (dobpdc) Metal–Organic Frameworks Siegelman, Rebecca L.; McDonald, Thomas M.; Gonzalez, Miguel I. Journal of the American Chemical Society, Vol. 139, Issue 30 https://doi.org/10.1021/jacs.7b05858	journal	July 2017
A Diaminopropane-Appended Metal–Organic Framework Enabling Efficient CO ₂ Capture from Coal Flue Gas via a Mixed Adsorption Mechanism Milner, Phillip J.; Siegelman, Rebecca L.; Forse, Alexander C. Journal of the American Chemical Society, Vol. 139, Issue 38 https://doi.org/10.1021/jacs.7b07612	journal	September 2017
CO ₂ induced phase transitions in diamine-appended metal–organic frameworks Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K. Chemical Science, Vol. 6, Issue 9 https://doi.org/10.1039/C5SC01828E	journal	January 2015
Fine-Tuning of the Carbon Dioxide Capture Capability of Diamine-Grafted Metal-Organic Framework Adsorbents Through Amine Functionalization Jo, Hyuna; Lee, Woo Ram; Kim, Nam Woo ChemSusChem, Vol. 10, Issue 3 https://doi.org/10.1002/cssc.201601203	journal	December 2016
Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M ₂ (dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy Yoo, Ga Young; Lee, Woo Ram; Jo, Hyuna Chemistry - A European Journal, Vol. 22, Issue 22 https://doi.org/10.1002/chem.201600189	journal	April 2016
Tuning carbon dioxide capture capability with structural and compositional design in mmen-(Mg,Zn) (dobpdc) metal-organic framework: density functional theory investigation: Original Research Article: Tuning carbon dioxide capture capability with structural and compositional design Pramchu, Sittichain; Jaroenjittichai, Atchara P.; Laosiritaworn, Yongyut Greenhouse Gases: Science and Technology, Vol. 8, Issue 3 https://doi.org/10.1002/ghg.1768	journal	March 2018
Enantioselective Recognition of Ammonium Carbamates in a Chiral Metal–Organic Framework Martell, Jeffrey D.; Porter-Zasada, Leo B.; Forse, Alexander C. Journal of the American Chemical Society, Vol. 139, Issue 44 https://doi.org/10.1021/jacs.7b09983	journal	October 2017
CO ₂ Dynamics in Pure and Mixed-Metal MOFs with Open Metal Sites Marti, Robert M.; Howe, Joshua D.; Morelock, Cody R. The Journal of Physical Chemistry C, Vol. 121, Issue 46 https://doi.org/10.1021/acs.jpcc.7b07179	journal	October 2017
CO ₂ Dynamics in a Metal–Organic Framework with Open Metal Sites Kong, Xueqian; Scott, Eric; Ding, Wen Journal of the American Chemical Society, Vol. 134, Issue 35 https://doi.org/10.1021/ja306822p	journal	August 2012
Understanding CO ₂ Dynamics in Metal-Organic Frameworks with Open Metal Sites Lin, Li-Chiang; Kim, Jihan; Kong, Xueqian Angewandte Chemie International Edition, Vol. 52, Issue 16 https://doi.org/10.1002/anie.201300446	journal	March 2013
Rotational and translational dynamics of CO2 adsorbed in MOF Zn2(bdc)2(dabco) Peksa, Mikuláš; Burrekaew, Sareeya; Schmid, Rochus Microporous and Mesoporous Materials, Vol. 216 https://doi.org/10.1016/j.micromeso.2015.02.043	journal	November 2015
Solid-State NMR Spectroscopy of Metal–Organic Framework Compounds (MOFs) Hoffmann, Herbert; Debowski, Marta; Müller, Philipp Materials, Vol. 5, Issue 12 https://doi.org/10.3390/ma5122537	journal	November 2012
Characteristics of flexibility in metal-organic framework solid solutions of composition [Zn2(BME-bdc)x(DB-bdc)2−xdabco]n: In situ powder X-ray diffraction, in situ NMR spectroscopy, and molecular dynamics simulations Bon, Volodymyr; Pallmann, Julia; Eisbein, Emanuel Microporous and Mesoporous Materials, Vol. 216 https://doi.org/10.1016/j.micromeso.2015.02.042	journal	November 2015
Understanding The Fascinating Origins of CO ₂ Adsorption and Dynamics in MOFs Chen, Shoushun; Lucier, Bryan E. G.; Boyle, Paul D. Chemistry of Materials, Vol. 28, Issue 16 https://doi.org/10.1021/acs.chemmater.6b02239	journal	August 2016
Deducing CO ₂ motion, adsorption locations and binding strengths in a flexible metal–organic framework without open metal sites Zhang, Yue; Lucier, Bryan E. G.; Huang, Yining Physical Chemistry Chemical Physics, Vol. 18, Issue 12 https://doi.org/10.1039/C5CP04984A	journal	January 2016
Sizable dynamics in small pores: CO ₂ location and motion in the α-Mg formate metal–organic framework Lu, Yuanjun; Lucier, Bryan E. G.; Zhang, Yue Phys. Chem. Chem. Phys., Vol. 19, Issue 8 https://doi.org/10.1039/C7CP00199A	journal	January 2017
SIMPSON: A General Simulation Program for Solid-State NMR Spectroscopy Bak, Mads; Rasmussen, Jimmy T.; Nielsen, Niels Chr Journal of Magnetic Resonance, Vol. 147, Issue 2 https://doi.org/10.1006/jmre.2000.2179	journal	December 2000
Pulsed field gradient stimulated echo methods for improved NMR diffusion measurements in heterogeneous systems Cotts, R. M.; Hoch, M. J. R.; Sun, T. Journal of Magnetic Resonance (1969), Vol. 83, Issue 2 https://doi.org/10.1016/0022-2364(89)90189-3	journal	June 1989

Cited By (1)

In Operando Analysis of Diffusion in Porous Metal‐Organic Framework Catalysts Gao, Wen‐Yang; Cardenal, Ashley D.; Wang, Chen‐Hao Chemistry – A European Journal, Vol. 25, Issue 14 https://doi.org/10.1002/chem.201804490	journal	December 2018

Similar Records

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn₂(dobpdc)

Journal Article · Thu Jan 04 00:00:00 EST 2018 · Journal of the American Chemical Society · OSTI ID:1464169

Forse, Alexander C.; Gonzalez, Miguel I.; Siegelman, Rebecca L.; +9 more

Influence of Pore Size on Carbon Dioxide Diffusion in Two Isoreticular Metal–Organic Frameworks

Journal Article · Mon Apr 06 00:00:00 EDT 2020 · Chemistry of Materials · OSTI ID:1464169

Forse, Alexander C.; Colwell, Kristen A.; Gonzalez, Miguel I.; +5 more

Overcoming double-step CO ₂ adsorption and minimizing water co-adsorption in bulky diamine-appended variants of Mg ₂ (dobpdc)

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Chemical Science · OSTI ID:1464169

Milner, Phillip J.; Martell, Jeffrey D.; Siegelman, Rebecca L.; +3 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)

Citation Formats

References (56)

Cited By (1)

Similar Records

Related Subjects

Title: Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn₂(dobpdc)