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dc.date.accessioned2020-05-29T18:14:15Z
dc.date.available2020-05-29T18:14:15Z
dc.date.created2019-10-01T14:51:00Z
dc.date.issued2019
dc.identifier.citationNielsen, Malte Hafreager, Anders Brogaard, Rasmus Yding De Wispelaere, Kristof Falsig, Hanne Beato, Pablo Van Speybroeck, Veronique Svelle, Stian . Collective action of water molecules in zeolite dealumination. Catalysis science & technology. 2019, 9(14), 3721-3725
dc.identifier.urihttp://hdl.handle.net/10852/76434
dc.description.abstractWhen exposed to steam, zeolite catalysts are irreversibly deactivated by loss of acidity and framework degradation caused by dealumination. Steaming typically occurs at elevated temperatures, making it challenging to investigate the mechanism with most approaches. Herein, we follow the dynamics of zeolite dealumination in situ, in the presence of a realistic loading of water molecules by means of enhanced sampling molecular dynamics simulations. H-SSZ-13 zeolite is chosen as a target system. Monte Carlo simulations predict a loading of more than 3 water molecules per unit cell at representative steaming conditions (450 °C, 1 bar steam). Our results show that a higher water loading lowers the free energy barrier of dealumination, as water molecules cooperate to facilitate hydrolysis of Al–O bonds. We find free energies of activation for dealumination that agree well with the available experimental measurements. Clearly, the use of enhanced sampling molecular dynamics yields a major step forward in the molecular level understanding of the dealumination; insight which is very hard to derive experimentally.en_US
dc.languageEN
dc.publisherCambridge : Royal Society of Chemistry
dc.rightsAttribution-NonCommercial 3.0 Unported
dc.rights.urihttps://creativecommons.org/licenses/by-nc/3.0/
dc.titleCollective action of water molecules in zeolite dealuminationen_US
dc.typeJournal articleen_US
dc.creator.authorNielsen, Malte
dc.creator.authorHafreager, Anders
dc.creator.authorBrogaard, Rasmus Yding
dc.creator.authorDe Wispelaere, Kristof
dc.creator.authorFalsig, Hanne
dc.creator.authorBeato, Pablo
dc.creator.authorVan Speybroeck, Veronique
dc.creator.authorSvelle, Stian
cristin.unitcode185,15,17,0
cristin.unitnameSenter for materialvitenskap og nanoteknologi
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode0
dc.identifier.cristin1732510
dc.identifier.bibliographiccitationinfo:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Catalysis science & technology&rft.volume=9&rft.spage=3721&rft.date=2019
dc.identifier.jtitleCatalysis science & technology
dc.identifier.volume9
dc.identifier.issue14
dc.identifier.startpage3721
dc.identifier.endpage3725
dc.identifier.doihttps://doi.org/10.1039/c9cy00624a
dc.identifier.urnURN:NBN:no-79561
dc.type.documentTidsskriftartikkelen_US
dc.type.peerreviewedPeer reviewed
dc.source.issn2044-4753
dc.identifier.fulltextFulltext https://www.duo.uio.no/bitstream/handle/10852/76434/2/Nielsen_Catal_Sci_Tech_2019.pdf
dc.type.versionPublishedVersion
dc.relation.projectNOTUR/NORSTORE/NN4683K
dc.relation.projectEC/FP7/606965


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