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dc.contributor.authorBazhenov, Andrey
dc.contributor.authorLefferts, Leon
dc.contributor.authorHonkala, Karoliina
dc.date.accessioned2017-03-08T09:46:54Z
dc.date.available2018-02-07T22:45:10Z
dc.date.issued2017
dc.identifier.citationBazhenov, Andrey; Lefferts, Leon; Honkala, Karoliina (2017). Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles. Journal of Physical Chemistry C, 121 (8), 4324-4331. DOI: 10.1021/acs.jpcc.6b11953
dc.identifier.otherCONVID_26542807
dc.identifier.otherTUTKAID_72952
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/53214
dc.description.abstractRh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The experimentally observed difference thus must be attributed to stronger interaction of dissociated water with the metal surfaces or to the presence of the oxide support. Through a selection of descriptors, we demonstrate that the extended surface models cannot fully represent the atomic and electronic structures of the small nanoparticles of <2 nm in size.en
dc.languageeng
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry C
dc.subject.otherwater activation
dc.subject.othercatalytic properties
dc.subject.othercatalytic reactions
dc.subject.othernanoparticles
dc.subject.othermetal nanoparticles
dc.subject.otherplatinum
dc.subject.othermetals
dc.subject.otheradsorption
dc.titleAdsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201703061584
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.date.updated2017-03-06T10:15:21Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange4324-4331
dc.relation.issn1932-7447
dc.relation.numberinseries8
dc.relation.volume121
dc.type.versionacceptedVersion
dc.rights.copyright© 2017 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by American Chemical Society. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber277222
dc.subject.ysometallit
dc.subject.ysokatalyysi
dc.subject.ysoadsorptio
dc.subject.ysonanohiukkaset
jyx.subject.urihttp://www.yso.fi/onto/yso/p3097
jyx.subject.urihttp://www.yso.fi/onto/yso/p8704
jyx.subject.urihttp://www.yso.fi/onto/yso/p13395
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
dc.relation.doi10.1021/acs.jpcc.6b11953
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationWe acknowledge the financial support from the Academy of Finland (grant 277222). Electronic structure calculations were made possible through the use of computational resources provided by the CSC – IT Center of Science in Espoo, Finland (http://www.csc.fi/).


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