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dc.contributor.authorBazhenov, Andrey
dc.contributor.authorKauppinen, Minttu
dc.contributor.authorHonkala, Karoliina
dc.date.accessioned2018-04-10T11:47:36Z
dc.date.available2019-03-13T22:35:38Z
dc.date.issued2018
dc.identifier.citationBazhenov, A., Kauppinen, M., & Honkala, K. (2018). DFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition. <i>Journal of Physical Chemistry C</i>, <i>122</i>(12), 6774-6778. <a href="https://doi.org/10.1021/acs.jpcc.8b01046" target="_blank">https://doi.org/10.1021/acs.jpcc.8b01046</a>
dc.identifier.otherCONVID_27949067
dc.identifier.otherTUTKAID_77063
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/57536
dc.description.abstractOxides are an important class of materials and are widely used, for example, as supports in heterogeneous catalysis. In a number of industrial catalytic processes, oxide supports actively participate in chemical transformations by releasing lattice oxygen anions. While this is intuitively understood for reducible oxides, the reducibility of irreducible oxides may be modified via nanoengineering or upon inclusion of foreign species. Our calculations predict that the ability of irreducible monoclinic zirconia to release oxygen improves substantially upon deposition of rhodium. Through a comprehensive screening of Rh/ZrO2 with different size of the rhodium species, we find that a Rh adatom and a Rh4 nanocluster have the largest impact on the reducibility of zirconia. With increasing size the effect of rhodium decays. Our findings demonstrate that the phenomenon of enhanced reducibility of irreducible oxides in the presence of metals should be considered when interpreting experimental and computational results, as reactions that involve release of oxygen from an oxide support might be possible for irreducible oxides.
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry C
dc.rightsCC BY 4.0
dc.subject.otheroksidit
dc.subject.otheroxides
dc.titleDFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201803291879
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.updated2018-03-29T12:15:12Z
dc.description.reviewstatuspeerReviewed
dc.format.pagerange6774-6778
dc.relation.issn1932-7447
dc.relation.numberinseries12
dc.relation.volume122
dc.type.versionpublishedVersion
dc.rights.copyright© 2018 American Chemical Society.
dc.rights.accesslevelopenAccessfi
dc.subject.ysonanorakenteet
dc.subject.ysokatalyytit
dc.subject.ysooksidit
dc.subject.ysozirkoniumoksidi
dc.subject.ysohapetus-pelkistysreaktio
dc.subject.ysotiheysfunktionaaliteoria
jyx.subject.urihttp://www.yso.fi/onto/yso/p25315
jyx.subject.urihttp://www.yso.fi/onto/yso/p15480
jyx.subject.urihttp://www.yso.fi/onto/yso/p2803
jyx.subject.urihttp://www.yso.fi/onto/yso/p25174
jyx.subject.urihttp://www.yso.fi/onto/yso/p28877
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1021/acs.jpcc.8b01046


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