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dc.contributor.authorKorpelin, Ville
dc.contributor.authorMelander, Marko M.
dc.contributor.authorHonkala, Karoliina
dc.date.accessioned2022-01-12T06:25:24Z
dc.date.available2022-01-12T06:25:24Z
dc.date.issued2022
dc.identifier.citationKorpelin, V., Melander, M. M., & Honkala, K. (2022). Reducing the Irreducible : Dispersed Metal Atoms Facilitate Reduction of Irreducible Oxides. <i>Journal of Physical Chemistry C</i>, <i>126</i>(2), 933-945. <a href="https://doi.org/10.1021/acs.jpcc.1c08979" target="_blank">https://doi.org/10.1021/acs.jpcc.1c08979</a>
dc.identifier.otherCONVID_103812982
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/79312
dc.description.abstractOxide reducibility is a central concept quantifying the role of the support in catalysis. While reducible oxides are often considered catalytically active, irreducible oxides are seen as inert supports. Enhancing the reducibility of irreducible oxides has, however, emerged as an effective way to increase their catalytic activity while retaining their inherent thermal stability. In this work, we focus on the prospect of using single metal atoms to increase the reducibility of a prototypical irreducible oxide, zirconia. Based on extensive self-consistent DFT+U calculations, we demonstrate that single metal atoms significantly improve and tune the surface reducibility of zirconia. Detailed analysis of the observed single atom induced reducibility allows us to attribute the enhanced reducibility to strong interactions between the metal atom and the electrons trapped in the vacancy and d–p orbital interactions between the metal atom and oxygen. This analysis enables transferring the obtained theoretical understanding to other irreducible oxides as well. The detailed understanding of how oxide reducibility can be tuned offers precise control over the catalytic properties of metal oxides.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofseriesJournal of Physical Chemistry C
dc.rightsCC BY 4.0
dc.subject.otheroxides
dc.subject.otherdefects in solids
dc.subject.otherenergy
dc.subject.othermetals
dc.subject.otheradsorption
dc.titleReducing the Irreducible : Dispersed Metal Atoms Facilitate Reduction of Irreducible Oxides
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202201121090
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineResurssiviisausyhteisöfi
dc.contributor.oppiaineNanoscience Centeren
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineSchool of Resource Wisdomen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.format.pagerange933-945
dc.relation.issn1932-7447
dc.relation.numberinseries2
dc.relation.volume126
dc.type.versionpublishedVersion
dc.rights.copyright© 2022 the Authors
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber317739
dc.relation.grantnumber307853
dc.relation.grantnumber277222
dc.subject.ysooksidit
dc.subject.ysohapetus-pelkistysreaktio
dc.subject.ysopintakemia
dc.subject.ysometallit
dc.subject.ysozirkoniumoksidi
dc.subject.ysoadsorptio
dc.subject.ysokatalyysi
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p2803
jyx.subject.urihttp://www.yso.fi/onto/yso/p28877
jyx.subject.urihttp://www.yso.fi/onto/yso/p15067
jyx.subject.urihttp://www.yso.fi/onto/yso/p3097
jyx.subject.urihttp://www.yso.fi/onto/yso/p25174
jyx.subject.urihttp://www.yso.fi/onto/yso/p13395
jyx.subject.urihttp://www.yso.fi/onto/yso/p8704
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1021/acs.jpcc.1c08979
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
dc.relation.funderAcademy of Finlanden
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramTutkijatohtori, SAfi
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundingprogramPostdoctoral Researcher, AoFen
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationThe work was supported by the Academy of Finland through Projects 277222 (V.K. and K.H.), 307853 (M.M.M.), and 317739 (M.M.M. and K.H.).


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