Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)
Abstract
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) (dobpdc4– = 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 spectralmore »
- Authors:
-
[1];
[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
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1464169
- Grant/Contract Number:
- AC02-05CH11231; SC0001015
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 122; Journal Issue: 27; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Forse, Alexander C., Altobelli, Stephen A., Benders, Stefan, Conradi, Mark S., and Reimer, Jeffrey A. Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc). United States: N. p., 2018.
Web. doi:10.1021/acs.jpcc.8b02843.
Forse, Alexander C., Altobelli, Stephen A., Benders, Stefan, Conradi, Mark S., & Reimer, Jeffrey A. Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc). United States. https://doi.org/10.1021/acs.jpcc.8b02843
Forse, Alexander C., Altobelli, Stephen A., Benders, Stefan, Conradi, Mark S., and Reimer, Jeffrey A. Mon .
"Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)". United States. https://doi.org/10.1021/acs.jpcc.8b02843. https://www.osti.gov/servlets/purl/1464169.
@article{osti_1464169,
title = {Revisiting Anisotropic Diffusion of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)},
author = {Forse, Alexander C. and Altobelli, Stephen A. and Benders, Stefan and Conradi, Mark S. and Reimer, Jeffrey A.},
abstractNote = {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) (dobpdc4– = 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⊥.},
doi = {10.1021/acs.jpcc.8b02843},
journal = {Journal of Physical Chemistry. C},
number = 27,
volume = 122,
place = {United States},
year = {Mon Jun 11 00:00:00 EDT 2018},
month = {Mon Jun 11 00:00:00 EDT 2018}
}
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