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dc.contributor.authorWimmer, Erik J.-
dc.contributor.authorKlostermann, Sina V.-
dc.contributor.authorRingenberg, Mark-
dc.contributor.authorKästner, Johannes-
dc.contributor.authorEstes, Deven P.-
dc.date.accessioned2023-10-18T07:12:54Z-
dc.date.available2023-10-18T07:12:54Z-
dc.date.issued2023de
dc.identifier.issn1434-1948-
dc.identifier.issn1099-0682-
dc.identifier.other1869942655-
dc.identifier.urihttp://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-136514de
dc.identifier.urihttp://elib.uni-stuttgart.de/handle/11682/13651-
dc.identifier.urihttp://dx.doi.org/10.18419/opus-13632-
dc.description.abstractWhile ZrO2 is known to have a large effect on the activity and selectivity of the Cu/ZrO2 catalyst for methanol synthesis, its role in this process is poorly understood. Surface defects such as oxygen vacancies could play a role in the strong metal-support interaction (SMSI) between Cu and ZrO2. However, due to the complexity of the surfaces, the exact molecular nature of this interaction is not at present known. Here, we make well-defined models of both reduced and coordinatively unsaturated surface oxygen vacancies on ZrO2 using the molecular precursor [Cp2ZrCl]2(μ2-O) (1). Complex 1 can be reduced to form a complex (2) containing one Zr(III) center and a bridging hydride ligand (according to EPR and IR spectroscopy) derived from C-H activation of either thf or the Cp ring. Complex 2 reacts with CO2 to largely produce CO, suggesting that surface defects with similar structures probably do not play a role in the industrial catalyst. Halide abstraction from complex 1 results in the Lewis acidic species 3, which has similar Lewis acid properties to acidic defects on the ZrO2 surface. Similarities of both of these model species to real surface oxygen vacancies and their role in the catalytic reaction are discussed.en
dc.description.sponsorshipGerman research foundationde
dc.description.sponsorshipUniversity of Stuttgartde
dc.description.sponsorshipState of Baden-Württembergde
dc.description.sponsorshipProjekt DEALde
dc.language.isoende
dc.relation.uridoi:10.1002/ejic.202200709de
dc.rightsinfo:eu-repo/semantics/openAccessde
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/de
dc.subject.ddc540de
dc.titleOxo‐bridged Zr dimers as well‐defined models of oxygen vacancies on ZrO2en
dc.typearticlede
dc.date.updated2023-07-11T23:03:45Z-
ubs.fakultaetChemiede
ubs.fakultaetFakultätsübergreifend / Sonstige Einrichtungde
ubs.institutInstitut für Technische Chemiede
ubs.institutInstitut für Theoretische Chemiede
ubs.institutFakultätsübergreifend / Sonstige Einrichtungde
ubs.publikation.seiten8de
ubs.publikation.sourceEuropean journal of inorganic chemistry 26 (2023), No. e202200709de
ubs.publikation.typZeitschriftenartikelde
Enthalten in den Sammlungen:03 Fakultät Chemie

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