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dc.contributor.authorChoi, Jongwon
dc.contributor.authorLin, Li-Chiang
dc.contributor.authorGrossman, Jeffrey C.
dc.date.accessioned2021-03-17T14:26:02Z
dc.date.available2021-03-17T14:26:02Z
dc.date.issued2018-02
dc.date.submitted2018-02
dc.identifier.issn1932-7455
dc.identifier.urihttps://hdl.handle.net/1721.1/130154
dc.description.abstractThe 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.en_US
dc.description.sponsorshipOffice of Science of the U.S. Department of Energy (DE-AC02-05CH11231)en_US
dc.description.sponsorshipNational Science Foundation (ACI-1548562)en_US
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionofhttps://dx.doi.org/10.1021/ACS.JPCC.8B00014en_US
dc.rightsArticle 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.en_US
dc.sourceMIT web domainen_US
dc.titleRole of Structural Defects in the Water Adsorption Properties of MOF-801en_US
dc.typeArticleen_US
dc.identifier.citationChoi, 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 Authorsen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.relation.journalJournal of Physical Chemistry Cen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2019-09-19T14:15:03Z
dspace.date.submission2019-09-19T14:15:05Z
mit.journal.volume122en_US
mit.journal.issue10en_US


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