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dc.contributor.authorKauppinen, Minttu M.
dc.contributor.authorKorpelin, Ville
dc.contributor.authorVerma, Mohan Anand
dc.contributor.authorMelander, Marko M.
dc.contributor.authorHonkala, Karoliina
dc.date.accessioned2020-03-04T07:53:19Z
dc.date.available2020-03-04T07:53:19Z
dc.date.issued2019
dc.identifier.citationKauppinen, M. M., Korpelin, V., Verma, M. A., Melander, M. M., & Honkala, K. (2019). Escaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters. <i>Journal of Chemical Physics</i>, <i>151</i>(16), Article 164302. <a href="https://doi.org/10.1063/1.5126261" target="_blank">https://doi.org/10.1063/1.5126261</a>
dc.identifier.otherCONVID_33347100
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/68054
dc.description.abstractWater dissociation is an important reaction involved in many industrial processes. In this computational study, the dissociation of water is used as a model reaction for probing the activity of interfacial sites of globally optimized ZrO2 supported Pt and Rh clusters under the framework of density functional theory. Our findings demonstrate that the perimeter sites of these small clusters can activate water, but the dissociation behavior varies considerably between sites. It is shown that the studied clusters break scaling relationships for water dissociation, suggesting that these catalysts may achieve activities beyond the maximum imposed by such relations. Furthermore, we observed large differences in the thermodynamics of the water dissociation reaction between global minimum and near-global minimum isomers of the clusters. Overall, our results highlight the uniqueness of interfacial sites in catalytic reactions and the need for developing new concepts and tools to deal with the associated complexity.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.ispartofseriesJournal of Chemical Physics
dc.rightsIn Copyright
dc.titleEscaping scaling relationships for water dissociation at interfacial sites of zirconia-supported Rh and Pt clusters
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202003042276
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.description.reviewstatuspeerReviewed
dc.relation.issn0021-9606
dc.relation.numberinseries16
dc.relation.volume151
dc.type.versionpublishedVersion
dc.rights.copyright© 2019 Author(s)
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber307853
dc.relation.grantnumber317739
dc.subject.ysorajapinnat (pinnat)
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysonanohiukkaset
dc.subject.ysokatalyytit
dc.subject.ysohajotus
dc.subject.ysolaskennallinen kemia
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p27705
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
jyx.subject.urihttp://www.yso.fi/onto/yso/p15480
jyx.subject.urihttp://www.yso.fi/onto/yso/p14903
jyx.subject.urihttp://www.yso.fi/onto/yso/p23053
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1063/1.5126261
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramTutkijatohtori, SAfi
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramPostdoctoral Researcher, AoFen
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationThe work was funded by the Academy of Finland, Project Nos. 307853 and 317739, and the University of Jyväskylä. The electronic structure calculations were made possible by the computational resources provided by the CSC—IT Center for Science, Espoo, Finland (https://www.csc.fi/en/). V.K. thanks Mr. Lauri Himanen from Aalto University for fruitful discussions on SOAP.


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