Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation
Abstract
The separation of xenon/krypton (Xe/Kr) mixtures is a challenging process. Many porous materials allow the adsorption of both Xe and Kr but only with low selectivity. Anion-pillared metal–organic frameworks (MOFs), featuring the anion groups as structural pillars, show potential in gas separations, but only a limited number of them have been synthesized. Here, we describe a collection of 936 anion-pillared MOFs based on 22 experimentally available structures. We performed density functional theory (DFT) optimization and then assigned density-derived electrostatic and chemical (DDEC) charges for each MOF to make them well suited to molecular simulations. The structural properties of the MOFs vary more strongly with the choice of the organic ligand than with other aspects like fluorine groups and metal centers. We then screened the entire collection of MOFs in the context of Xe/Kr separation at room temperature. Compared with previously reported MOFs, the interpenetrated MOF SIFSIX-6-Cd-i is predicted to perform better for Xe/Kr separations, with a good balance between working capacity (1.62 mmol/g) and separation selectivity (16.4) at 298 K and 100 kPa. Here, we also found that the heterogeneity of fluorine groups within a MOF can help to enhance Xe working capacity without reducing the Xe/Kr selectivity, suggesting thatmore »
- Authors:
-
[3];
[2]
- Huazhong Univ. of Science and Technology, Wuhan (China); Georgia Inst. of Technology, Atlanta, GA (United States)
- Georgia Inst. of Technology, Atlanta, GA (United States)
- Huazhong Univ. of Science and Technology, Wuhan (China)
- Publication Date:
- Research Org.:
- Univ. of Minnesota, Minneapolis, MN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1780891
- Grant/Contract Number:
- SC0008688; FG02-17ER16362
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Applied Materials and Interfaces
- Additional Journal Information:
- Journal Volume: 13; Journal Issue: 9; Journal ID: ISSN 1944-8244
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; anion-pillared MOFs; high-throughput screening; molecular simulation; Xe/Kr separation; metal organic frameworks; fluorine; chemical structure; selectivity; materials
Citation Formats
Gu, Chenkai, Yu, Zhenzi, Liu, Jing, and Sholl, David S. Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation. United States: N. p., 2021.
Web. doi:10.1021/acsami.1c00152.
Gu, Chenkai, Yu, Zhenzi, Liu, Jing, & Sholl, David S. Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation. United States. https://doi.org/10.1021/acsami.1c00152
Gu, Chenkai, Yu, Zhenzi, Liu, Jing, and Sholl, David S. Mon .
"Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation". United States. https://doi.org/10.1021/acsami.1c00152. https://www.osti.gov/servlets/purl/1780891.
@article{osti_1780891,
title = {Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation},
author = {Gu, Chenkai and Yu, Zhenzi and Liu, Jing and Sholl, David S.},
abstractNote = {The separation of xenon/krypton (Xe/Kr) mixtures is a challenging process. Many porous materials allow the adsorption of both Xe and Kr but only with low selectivity. Anion-pillared metal–organic frameworks (MOFs), featuring the anion groups as structural pillars, show potential in gas separations, but only a limited number of them have been synthesized. Here, we describe a collection of 936 anion-pillared MOFs based on 22 experimentally available structures. We performed density functional theory (DFT) optimization and then assigned density-derived electrostatic and chemical (DDEC) charges for each MOF to make them well suited to molecular simulations. The structural properties of the MOFs vary more strongly with the choice of the organic ligand than with other aspects like fluorine groups and metal centers. We then screened the entire collection of MOFs in the context of Xe/Kr separation at room temperature. Compared with previously reported MOFs, the interpenetrated MOF SIFSIX-6-Cd-i is predicted to perform better for Xe/Kr separations, with a good balance between working capacity (1.62 mmol/g) and separation selectivity (16.4) at 298 K and 100 kPa. Here, we also found that the heterogeneity of fluorine groups within a MOF can help to enhance Xe working capacity without reducing the Xe/Kr selectivity, suggesting that synthesis of anion-pillared MOFs with mixed fluorine groups may lead to improved Xe/Kr separation performance.},
doi = {10.1021/acsami.1c00152},
journal = {ACS Applied Materials and Interfaces},
number = 9,
volume = 13,
place = {United States},
year = {Mon Mar 01 00:00:00 EST 2021},
month = {Mon Mar 01 00:00:00 EST 2021}
}
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