Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map
Abstract
Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Furthermore, once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.
- Authors:
-
[1];
- Korea Advanced Inst. Science and Technology (KAIST), Daejeon (Korea, Republic of). Dept. of Chemical and Biomolecular Engineering
- Kyoto Univ. (Japan). Graduate School of Science, Div. of Chemistry
- Gachon Univ., Sungnam (Republic of Korea). Dept. of Nanochemistry, College of Bionano
- Saudi Arabian Oil Co., Dhahran (Saudi Arabia). R&D Center
- Seoul National Univ. (Korea, Republic of). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1498118
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Proceedings of the National Academy of Sciences of the United States of America
- Additional Journal Information:
- Journal Volume: 114; Journal Issue: 30; Journal ID: ISSN 0027-8424
- Publisher:
- National Academy of Sciences, Washington, DC (United States)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; metal–organic framework; deformation; structure–property map; Monte Carlo simulation; transferability
Citation Formats
Jeong, WooSeok, Lim, Dae-Woon, Kim, Sungjune, Harale, Aadesh, Yoon, Minyoung, Suh, Myunghyun Paik, and Kim, Jihan. Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map. United States: N. p., 2017.
Web. doi:10.1073/pnas.1706330114.
Jeong, WooSeok, Lim, Dae-Woon, Kim, Sungjune, Harale, Aadesh, Yoon, Minyoung, Suh, Myunghyun Paik, & Kim, Jihan. Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map. United States. https://doi.org/10.1073/pnas.1706330114
Jeong, WooSeok, Lim, Dae-Woon, Kim, Sungjune, Harale, Aadesh, Yoon, Minyoung, Suh, Myunghyun Paik, and Kim, Jihan. Mon .
"Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map". United States. https://doi.org/10.1073/pnas.1706330114. https://www.osti.gov/servlets/purl/1498118.
@article{osti_1498118,
title = {Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map},
author = {Jeong, WooSeok and Lim, Dae-Woon and Kim, Sungjune and Harale, Aadesh and Yoon, Minyoung and Suh, Myunghyun Paik and Kim, Jihan},
abstractNote = {Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Furthermore, once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.},
doi = {10.1073/pnas.1706330114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 30,
volume = 114,
place = {United States},
year = {Mon Jul 10 00:00:00 EDT 2017},
month = {Mon Jul 10 00:00:00 EDT 2017}
}
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Cited by: 21 works
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Figures / Tables:
Figure 1: (A) CH4 structure–property map at 298 K constructed using the simulated adsorption data of the CoRE MOFs (6,093 structures, which show CH4 KH > 10 −7 mol·kg−1·Pa−1). The projected data are displayed in the bottom of the graph. Experimental data are placed on top of the map: (B)more »
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