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dc.contributor.authorMokkath, Junais Habeeb
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T10:41:04Z
dc.date.available2015-08-03T10:41:04Z
dc.date.issued2013
dc.identifier.issn20462069
dc.identifier.doi10.1039/c3ra42288g
dc.identifier.urihttp://hdl.handle.net/10754/562517
dc.description.abstractMotivated by recent experimental demonstrations of novel PtAu nanoparticles with highly enhanced catalytic properties, we present a systematic theoretical study that explores principal catalytic indicators as a function of the particle size and composition. We find that Pt electronic states in the vicinity of the Fermi level combined with a modified electron distribution in the nanoparticle due to Pt-to-Au charge transfer are the origin of the outstanding catalytic properties. From our model we deduce the catalytically favorable surface patterns that induce ensemble and ligand effects. © The Royal Society of Chemistry 2013.
dc.publisherRoyal Society of Chemistry
dc.titleCatalytically favorable surface patterns in Pt-Au nanoclusters
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalRSC Advances
kaust.personMokkath, Junais Habeeb
kaust.personSchwingenschlögl, Udo


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