Adsorbate-induced lattice deformation in IRMOF-74 series

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dc.contributor.authorJawahery, Sudi
dc.contributor.authorSimon, Cory M.
dc.contributor.authorBraun, Efrem
dc.contributor.authorWitman, Matthew
dc.contributor.authorTiana, Davide
dc.contributor.authorVlaisavljevich, Bess
dc.contributor.authorSmit, Berend
dc.contributor.funderU.S. Department of Energyen
dc.contributor.funderSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschungen
dc.contributor.funderH2020 European Research Councilen
dc.contributor.funderNational Science Foundationen
dc.date.accessioned2018-07-06T11:46:50Z
dc.date.available2018-07-06T11:46:50Z
dc.date.issued2017-01-09
dc.date.updated2018-07-03T11:05:02Z
dc.description.abstractIRMOF-74 analogues are among the most widely studied metal-organic frameworks ( MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice is rigid. This assumption guides the interpretation of experimental data, as changes in the crystal symmetry have so far been ignored as a possibility in the literature. Here, we report a deformation pattern, induced by the adsorption of argon, for IRMOF-74-V. This work has two main implications. First, we use molecular simulations to demonstrate that the IRMOF-74 series undergoes a deformation that is similar to the mechanism behind breathing MOFs, but is unique because the deformation pattern extends beyond a single unit cell of the original structure. Second, we provide an alternative interpretation of experimental small-angle X-ray scattering profiles of these systems, which changes how we view the fundamentals of adsorption in this MOF series.en
dc.description.sponsorshipU.S. Department of Energy (National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No DE-AC02-05CH11231; Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award number DE-SC0001015); Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (National Center of Competence in Research (NCCR) ‘Materials Revolution: Computational Design and Discovery of Novel Materials (MARVEL)’ of the Swiss National Science Foundation (SNSF)); National Science Foundation (NSF Graduate Research Fellowship)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationJawahery, S., Simon, C. M., Braun, E., Witman, M., Tiana, D., Vlaisavljevich, B. and Smit, B. (2017) 'Adsorbate-induced lattice deformation in IRMOF-74 series', Nature Communications, 8, 13945 (9pp). doi: 10.1038/ncomms13945en
dc.identifier.doi10.1038/ncomms13945
dc.identifier.endpage13945-9en
dc.identifier.issn2041-1723
dc.identifier.journaltitleNature Communicationsen
dc.identifier.startpage13945-1en
dc.identifier.urihttps://hdl.handle.net/10468/6427
dc.identifier.volume8en
dc.language.isoenen
dc.publisherNature Publishing Groupen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/H2020::ERC::ERC-ADG/666983/EU/The Materials Genome in Action/MaGicen
dc.relation.urihttp://dx.doi.org/10.1038/ncomms13945
dc.rights© 2016, the authors. This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.subjectMetal-organic frameworksen
dc.subjectAugmented-wave methoden
dc.subjectMolecular-dynamicsen
dc.subjectCarbon-dioxideen
dc.subjectAdsorptionen
dc.subjectMOF-74en
dc.subjectDesignen
dc.subjectEnergyen
dc.subjectPoresen
dc.subjectWateren
dc.titleAdsorbate-induced lattice deformation in IRMOF-74 seriesen
dc.typeArticle (peer-reviewed)en
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