Role of Structural Defects in the Water Adsorption Properties of MOF-801
The nanoporous and tunable nature of metal-organic frameworks (MOFs) has made them promising adsorbents for water adsorption applications such as water harvesting and adsorptive heat pumps. In these applications, water adsorption properties in MOFs play a crucial role. However, understanding their s...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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American Chemical Society (ACS)
2021
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| Online Access: | https://hdl.handle.net/1721.1/130154 |
| _version_ | 1811089599773016064 |
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| author | Choi, Jongwon Lin, Li-Chiang Grossman, Jeffrey C. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Choi, Jongwon Lin, Li-Chiang Grossman, Jeffrey C. |
| author_sort | Choi, Jongwon |
| collection | MIT |
| description | The nanoporous and tunable nature of metal-organic frameworks (MOFs) has made them promising adsorbents for water adsorption applications such as water harvesting and adsorptive heat pumps. In these applications, water adsorption properties in MOFs play a crucial role. However, understanding their structural defects and how defects influence adsorption thermodynamics remains limited to date. In this work, by employing Monte Carlo techniques and first-principle density functional theory calculations, we investigate the effect of defects on the water adsorption properties in MOF-801 structures at an atomic level. Our calculations show that the adsorption isotherm in perfect MOF-801 (without defects) greatly deviates from that measured experimentally. With the introduction of defects with a high density, a reasonably good agreement can be achieved, suggesting that a high defect density in MOF-801 may be responsible for its hydrophilic adsorptive behaviors. Further, water adsorption properties in MOF-801 structures are found to depend on the spatial configuration of defects, and water condensation in nanoporous MOF-801 is identified to occur preferentially along the «110» direction. Detailed structural characteristics (accessible volume, etc.) of MOF-801 structures and the adsorption energetics of water in the frameworks are also studied and correlated with the computed adsorption isotherms. Our findings reveal important insights into the role of defects, offering a microscopic picture to help facilitate the rational design of better MOFs for water adsorption applications. |
| first_indexed | 2024-09-23T14:21:46Z |
| format | Article |
| id | mit-1721.1/130154 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T14:21:46Z |
| publishDate | 2021 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1301542022-09-29T08:59:33Z Role of Structural Defects in the Water Adsorption Properties of MOF-801 Choi, Jongwon Lin, Li-Chiang Grossman, Jeffrey C. Massachusetts Institute of Technology. Department of Materials Science and Engineering The nanoporous and tunable nature of metal-organic frameworks (MOFs) has made them promising adsorbents for water adsorption applications such as water harvesting and adsorptive heat pumps. In these applications, water adsorption properties in MOFs play a crucial role. However, understanding their structural defects and how defects influence adsorption thermodynamics remains limited to date. In this work, by employing Monte Carlo techniques and first-principle density functional theory calculations, we investigate the effect of defects on the water adsorption properties in MOF-801 structures at an atomic level. Our calculations show that the adsorption isotherm in perfect MOF-801 (without defects) greatly deviates from that measured experimentally. With the introduction of defects with a high density, a reasonably good agreement can be achieved, suggesting that a high defect density in MOF-801 may be responsible for its hydrophilic adsorptive behaviors. Further, water adsorption properties in MOF-801 structures are found to depend on the spatial configuration of defects, and water condensation in nanoporous MOF-801 is identified to occur preferentially along the «110» direction. Detailed structural characteristics (accessible volume, etc.) of MOF-801 structures and the adsorption energetics of water in the frameworks are also studied and correlated with the computed adsorption isotherms. Our findings reveal important insights into the role of defects, offering a microscopic picture to help facilitate the rational design of better MOFs for water adsorption applications. Office of Science of the U.S. Department of Energy (DE-AC02-05CH11231) National Science Foundation (ACI-1548562) 2021-03-17T14:26:02Z 2021-03-17T14:26:02Z 2018-02 2018-02 2019-09-19T14:15:03Z Article http://purl.org/eprint/type/JournalArticle 1932-7455 https://hdl.handle.net/1721.1/130154 Choi, Jongwon et al., "Role of Structural Defects in the Water Adsorption Properties of MOF-801." Journal of Physical Chemistry C 122, 10 (March 2018): 5545–5552 ©2018 Authors en https://dx.doi.org/10.1021/ACS.JPCC.8B00014 Journal of Physical Chemistry C Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Chemical Society (ACS) MIT web domain |
| spellingShingle | Choi, Jongwon Lin, Li-Chiang Grossman, Jeffrey C. Role of Structural Defects in the Water Adsorption Properties of MOF-801 |
| title | Role of Structural Defects in the Water Adsorption Properties of MOF-801 |
| title_full | Role of Structural Defects in the Water Adsorption Properties of MOF-801 |
| title_fullStr | Role of Structural Defects in the Water Adsorption Properties of MOF-801 |
| title_full_unstemmed | Role of Structural Defects in the Water Adsorption Properties of MOF-801 |
| title_short | Role of Structural Defects in the Water Adsorption Properties of MOF-801 |
| title_sort | role of structural defects in the water adsorption properties of mof 801 |
| url | https://hdl.handle.net/1721.1/130154 |
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