Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting
Although the locations of water molecules in some porous materials have been determined with diffraction techniques, determining the filling sequence of water sites has been challenging. Hanikel et al . used single-crystal x-ray diffraction to locate all of the water molecules in pores of the metal-...
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| Published in | Science (American Association for the Advancement of Science) Vol. 374; no. 6566; pp. 454 - 459 |
|---|---|
| Main Authors | , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
The American Association for the Advancement of Science
22.10.2021
AAAS |
| Subjects | |
| Online Access | Get full text |
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| Abstract | Although the locations of water molecules in some porous materials have been determined with diffraction techniques, determining the filling sequence of water sites has been challenging. Hanikel
et al
. used single-crystal x-ray diffraction to locate all of the water molecules in pores of the metal-organic framework MOF-303 at different water loadings (see the Perspective by Öhrström and Amombo Noa). They used this information on the water molecule adsorption sequence to modify the linkers of this MOF and control the water-harvesting properties from humid air for different temperature regimes. —PDS
The water uptake mechanism in a metal-organic framework informed optimization to improve uptake from humid air.
Although the positions of water guests in porous crystals can be identified, determination of their filling sequence remains challenging. We deciphered the water-filling mechanism for the state-of-the-art water-harvesting metal-organic framework MOF-303 by performing an extensive series of single-crystal x-ray diffraction measurements and density functional theory calculations. The first water molecules strongly bind to the polar organic linkers; they are followed by additional water molecules forming isolated clusters, then chains of clusters, and finally a water network. This evolution of water structures led us to modify the pores by the multivariate approach, thereby precisely modulating the binding strength of the first water molecules and deliberately shaping the water uptake behavior. This resulted in higher water productivity, as well as tunability of regeneration temperature and enthalpy, without compromising capacity and stability. |
|---|---|
| AbstractList | Although the locations of water molecules in some porous materials have been determined with diffraction techniques, determining the filling sequence of water sites has been challenging. Hanikel
et al
. used single-crystal x-ray diffraction to locate all of the water molecules in pores of the metal-organic framework MOF-303 at different water loadings (see the Perspective by Öhrström and Amombo Noa). They used this information on the water molecule adsorption sequence to modify the linkers of this MOF and control the water-harvesting properties from humid air for different temperature regimes. —PDS
The water uptake mechanism in a metal-organic framework informed optimization to improve uptake from humid air.
Although the positions of water guests in porous crystals can be identified, determination of their filling sequence remains challenging. We deciphered the water-filling mechanism for the state-of-the-art water-harvesting metal-organic framework MOF-303 by performing an extensive series of single-crystal x-ray diffraction measurements and density functional theory calculations. The first water molecules strongly bind to the polar organic linkers; they are followed by additional water molecules forming isolated clusters, then chains of clusters, and finally a water network. This evolution of water structures led us to modify the pores by the multivariate approach, thereby precisely modulating the binding strength of the first water molecules and deliberately shaping the water uptake behavior. This resulted in higher water productivity, as well as tunability of regeneration temperature and enthalpy, without compromising capacity and stability. Although the positions of water guests in porous crystals can be identified, determination of their filling sequence remains challenging. We deciphered the water-filling mechanism for the state-of-the-art water-harvesting metal-organic framework MOF-303 by performing an extensive series of single-crystal x-ray diffraction measurements and density functional theory calculations. The first water molecules strongly bind to the polar organic linkers; they are followed by additional water molecules forming isolated clusters, then chains of clusters, and finally a water network. This evolution of water structures led us to modify the pores by the multivariate approach, thereby precisely modulating the binding strength of the first water molecules and deliberately shaping the water uptake behavior. This resulted in higher water productivity, as well as tunability of regeneration temperature and enthalpy, without compromising capacity and stability. Although the positions of water guests in porous crystals can be identified, determination of their filling sequence remains challenging. We deciphered the water-filling mechanism for the state-of-the-art water-harvesting metal-organic framework MOF-303 by performing an extensive series of single-crystal x-ray diffraction measurements and density functional theory calculations. The first water molecules strongly bind to the polar organic linkers; they are followed by additional water molecules forming isolated clusters, then chains of clusters, and finally a water network. This evolution of water structures led us to modify the pores by the multivariate approach, thereby precisely modulating the binding strength of the first water molecules and deliberately shaping the water uptake behavior. This resulted in higher water productivity, as well as tunability of regeneration temperature and enthalpy, without compromising capacity and stability.Although the positions of water guests in porous crystals can be identified, determination of their filling sequence remains challenging. We deciphered the water-filling mechanism for the state-of-the-art water-harvesting metal-organic framework MOF-303 by performing an extensive series of single-crystal x-ray diffraction measurements and density functional theory calculations. The first water molecules strongly bind to the polar organic linkers; they are followed by additional water molecules forming isolated clusters, then chains of clusters, and finally a water network. This evolution of water structures led us to modify the pores by the multivariate approach, thereby precisely modulating the binding strength of the first water molecules and deliberately shaping the water uptake behavior. This resulted in higher water productivity, as well as tunability of regeneration temperature and enthalpy, without compromising capacity and stability. Designing water uptakeAlthough the locations of water molecules in some porous materials have been determined with diffraction techniques, determining the filling sequence of water sites has been challenging. Hanikel et al. used single-crystal x-ray diffraction to locate all of the water molecules in pores of the metal-organic framework MOF-303 at different water loadings (see the Perspective by Öhrström and Amombo Noa). They used this information on the water molecule adsorption sequence to modify the linkers of this MOF and control the water-harvesting properties from humid air for different temperature regimes. —PDSAlthough the positions of water guests in porous crystals can be identified, determination of their filling sequence remains challenging. We deciphered the water-filling mechanism for the state-of-the-art water-harvesting metal-organic framework MOF-303 by performing an extensive series of single-crystal x-ray diffraction measurements and density functional theory calculations. The first water molecules strongly bind to the polar organic linkers; they are followed by additional water molecules forming isolated clusters, then chains of clusters, and finally a water network. This evolution of water structures led us to modify the pores by the multivariate approach, thereby precisely modulating the binding strength of the first water molecules and deliberately shaping the water uptake behavior. This resulted in higher water productivity, as well as tunability of regeneration temperature and enthalpy, without compromising capacity and stability. Designing water uptake Although the locations of water molecules in some porous materials have been determined with diffraction techniques, determining the filling sequence of water sites has been challenging. Hanikelet al. used single-crystal x-ray diffraction to locate all of the water molecules in pores of the metal-organic framework MOF-303 at different water loadings (see the Perspective by Öhrström and Amombo Noa). They used this information on the water molecule adsorption sequence to modify the linkers of this MOF and control the water-harvesting properties from humid air for different temperature regimes. —PDS |
| Author | Lyu, Hao Chheda, Saumil Yaghi, Omar M. Jeong, WooSeok Hanikel, Nikita Pei, Xiaokun Sauer, Joachim Gagliardi, Laura |
| Author_xml | – sequence: 1 givenname: Nikita orcidid: 0000-0002-3292-5070 surname: Hanikel fullname: Hanikel, Nikita organization: Department of Chemistry and Kavli Energy Nanoscience Institute, University of California, Berkeley, CA 94720, USA – sequence: 2 givenname: Xiaokun orcidid: 0000-0002-6074-1463 surname: Pei fullname: Pei, Xiaokun organization: Department of Chemistry and Kavli Energy Nanoscience Institute, University of California, Berkeley, CA 94720, USA – sequence: 3 givenname: Saumil surname: Chheda fullname: Chheda, Saumil organization: Department of Chemical Engineering and Materials Science, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA – sequence: 4 givenname: Hao orcidid: 0000-0001-7393-2456 surname: Lyu fullname: Lyu, Hao organization: Department of Chemistry and Kavli Energy Nanoscience Institute, University of California, Berkeley, CA 94720, USA – sequence: 5 givenname: WooSeok orcidid: 0000-0003-3885-8494 surname: Jeong fullname: Jeong, WooSeok organization: Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA – sequence: 6 givenname: Joachim orcidid: 0000-0001-6798-6212 surname: Sauer fullname: Sauer, Joachim organization: Institut für Chemie, Humboldt-Universität zu Berlin, 10099 Berlin, Germany – sequence: 7 givenname: Laura orcidid: 0000-0001-5227-1396 surname: Gagliardi fullname: Gagliardi, Laura organization: Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637, USA – sequence: 8 givenname: Omar M. orcidid: 0000-0002-5611-3325 surname: Yaghi fullname: Yaghi, Omar M. organization: Department of Chemistry and Kavli Energy Nanoscience Institute, University of California, Berkeley, CA 94720, USA |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/34672755$$D View this record in MEDLINE/PubMed https://www.osti.gov/biblio/1982954$$D View this record in Osti.gov |
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| StartPage | 454 |
| SubjectTerms | Air temperature Atmospheric water Clusters Crystals Density functional theory Enthalpy Evolution Metal-organic frameworks Pores Porous materials Regeneration Science & Technology - Other Topics Single crystals Water Water chemistry Water harvesting Water uptake X-ray diffraction |
| Title | Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting |
| URI | https://www.ncbi.nlm.nih.gov/pubmed/34672755 https://www.proquest.com/docview/2638084135 https://www.proquest.com/docview/2584429871 https://www.osti.gov/biblio/1982954 |
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