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College of Engineering(공과대학)Dept. of Materials Science and Engineering(신소재공학과)MS-Journal Papers(저널논문)

Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study

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dc.contributor.authorShin, Kihyunko
dc.contributor.authorKim, Da-Hyeko
dc.contributor.authorYeo, Sang-Chulko
dc.contributor.authorLee, Hyuck-Moko
dc.date.accessioned2013-03-12T03:16:34Z-
dc.date.available2013-03-12T03:16:34Z-
dc.date.created2012-05-31-
dc.date.created2012-05-31-
dc.date.issued2012-05-
dc.identifier.citationCATALYSIS TODAY, v.185, no.1, pp.94 - 98-
dc.identifier.issn0920-5861-
dc.identifier.urihttp://hdl.handle.net/10203/101176-
dc.description.abstractDensity functional theory (DFT) calculations confirm the structural stability of isomers for 13-atom Ag, Cu, and AgCu nanoparticles. Ag-13 and Cu-13 nanoparticles have a different stable structure because of the quantum effect and differences in surface energy. We systematically studied the oxygen reduction reaction (ORR) of Ag-13, Cu-13, Ag12Cu1 (core-shell) and Ag12Cu1 (alloy) nanoparticles by investigating the adsorption property of O-2 and the transition state calculations of O-2 dissociation, which determine the ORR rate. An Ag alloy with Cu has the high adsorption energy and a low energy barrier. It also exhibits the high structural stability during the reaction. (C) 2011 Elsevier B.V. All rights reserved.-
dc.languageEnglish-
dc.publisherELSEVIER SCIENCE BV-
dc.subjectGOLD CATALYSTS-
dc.subjectSELECTIVE HYDROGENATION-
dc.subjectOXYGEN-REDUCTION-
dc.subjectCO OXIDATION-
dc.subjectCLUSTERS-
dc.subjectSURFACE-
dc.subjectPD-
dc.subjectNANOCLUSTERS-
dc.subjectACETYLENE-
dc.subjectELECTROCATALYSTS-
dc.titleStructural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study-
dc.typeArticle-
dc.identifier.wosid000303109100014-
dc.identifier.scopusid2-s2.0-84860214115-
dc.type.rimsART-
dc.citation.volume185-
dc.citation.issue1-
dc.citation.beginningpage94-
dc.citation.endingpage98-
dc.citation.publicationnameCATALYSIS TODAY-
dc.identifier.doi10.1016/j.cattod.2011.09.022-
dc.contributor.localauthorLee, Hyuck-Mo-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle; Proceedings Paper-
dc.subject.keywordAuthorOxygen reduction reaction-
dc.subject.keywordAuthorAgCu bimetallic nanoparticle-
dc.subject.keywordAuthorDensity functional theory-
dc.subject.keywordAuthorStructural stability-
dc.subject.keywordPlusGOLD CATALYSTS-
dc.subject.keywordPlusSELECTIVE HYDROGENATION-
dc.subject.keywordPlusOXYGEN-REDUCTION-
dc.subject.keywordPlusCO OXIDATION-
dc.subject.keywordPlusCLUSTERS-
dc.subject.keywordPlusSURFACE-
dc.subject.keywordPlusPD-
dc.subject.keywordPlusNANOCLUSTERS-
dc.subject.keywordPlusACETYLENE-
dc.subject.keywordPlusELECTROCATALYSTS-
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