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dc.contributor.authorKauppinen, Minttu M.
dc.contributor.authorMelander, Marko M.
dc.contributor.authorHonkala, Karoliina
dc.date.accessioned2020-10-12T07:12:56Z
dc.date.available2020-10-12T07:12:56Z
dc.date.issued2020
dc.identifier.citationKauppinen, M. M., Melander, M. M., & Honkala, K. (2020). First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2. <i>Catalysis Science and Technology</i>, <i>10</i>(17), 5847-5855. <a href="https://doi.org/10.1039/D0CY00413H" target="_blank">https://doi.org/10.1039/D0CY00413H</a>
dc.identifier.otherCONVID_42426082
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/72100
dc.description.abstractIn this first-principles study we evaluate the thermodynamic and kinetic stability of Rh and Pt single-atoms (SAs) and subnano clusters on the monoclinic zirconia surface with and without a CO atmosphere. To address the kinetic stability and agglomeration of SAs to clusters and nanoparticles, a non-equilibrium nanothermodynamic approach is developed and parametrised using data computed with density functional theory. The bare subnano clusters are more stable than SA and become more so with increasing size, which means the agglomeration is always favoured. CO binds strongly to the single atoms and clusters, and our atomistic thermodynamics treatment indicates that some CO will be present even at ultra-high vacuum conditions. A CO atmosphere is shown to hinder cluster growth from SA, and is even capable of spontaneous cluster disintegration in the case of Pt clusters. Analysis of the CO stretching frequencies reveals that subnano clusters and single atoms should give peaks in the same region, and that using them to distinguish between surface species requires caution.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofseriesCatalysis Science and Technology
dc.rightsCC BY 4.0
dc.titleFirst-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202010126159
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange5847-5855
dc.relation.issn2044-4753
dc.relation.numberinseries17
dc.relation.volume10
dc.type.versionpublishedVersion
dc.rights.copyright© The Royal Society of Chemistry 2020
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber277222
dc.relation.grantnumber307853
dc.subject.ysonanorakenteet
dc.subject.ysozirkoniumoksidi
dc.subject.ysojalometallit
dc.subject.ysokatalyytit
dc.subject.ysonanohiukkaset
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p25315
jyx.subject.urihttp://www.yso.fi/onto/yso/p25174
jyx.subject.urihttp://www.yso.fi/onto/yso/p7410
jyx.subject.urihttp://www.yso.fi/onto/yso/p15480
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1039/D0CY00413H
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundingprogramPostdoctoral Researcher, AoFen
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramTutkijatohtori, SAfi
jyx.fundinginformationThe work was funded by Academy of Finland projects 277222 (MMK) and 307853 (MMM) and University of Jyväskylä.
dc.type.okmA1


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