Catalytically favorable surface patterns in Pt-Au nanoclusters

Handle URI:
http://hdl.handle.net/10754/562517
Title:
Catalytically favorable surface patterns in Pt-Au nanoclusters
Authors:
Mokkath, Junais Habeeb; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Motivated 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Royal Society of Chemistry
Journal:
RSC Advances
Issue Date:
2013
DOI:
10.1039/c3ra42288g
Type:
Article
ISSN:
20462069
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorMokkath, Junais Habeeben
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T10:41:04Zen
dc.date.available2015-08-03T10:41:04Zen
dc.date.issued2013en
dc.identifier.issn20462069en
dc.identifier.doi10.1039/c3ra42288gen
dc.identifier.urihttp://hdl.handle.net/10754/562517en
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.en
dc.publisherRoyal Society of Chemistryen
dc.titleCatalytically favorable surface patterns in Pt-Au nanoclustersen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalRSC Advancesen
kaust.authorMokkath, Junais Habeeben
kaust.authorSchwingenschlögl, Udoen
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