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dc.contributor.authorKim, Ji-Su-
dc.contributor.authorKim, Byung-Kook-
dc.contributor.authorKim, Yeong-Cheol-
dc.date.accessioned2024-01-20T06:02:48Z-
dc.date.available2024-01-20T06:02:48Z-
dc.date.created2021-09-05-
dc.date.issued2015-10-
dc.identifier.issn1533-4880-
dc.identifier.urihttps://pubs.kist.re.kr/handle/201004/124963-
dc.description.abstractWe investigated the effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations. Based on the Cu segregation energy and the S adsorption energy, the surface energy and nanoparticle morphology of pure Ni, pure Cu, and NiCu alloys were evaluated as functions of the chemical potential of S and the surface orientations of (100), (110), and (111). The constructed nanoparticle morphology was varied as a function of chemical potential of S. We find that the Cu added to Ni for NiCu alloys is strongly segregated into the top surface, and increases the S tolerance of the NiCu nanoparticles.-
dc.languageEnglish-
dc.publisherAMER SCIENTIFIC PUBLISHERS-
dc.subjectTOTAL-ENERGY CALCULATIONS-
dc.subjectSOFC ANODE-
dc.subjectHYDROGEN-PRODUCTION-
dc.subjectCATALYTIC-ACTIVITY-
dc.subjectSEGREGATION-
dc.subjectMETALS-
dc.subjectGAS-
dc.titleEffect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations-
dc.typeArticle-
dc.identifier.doi10.1166/jnn.2015.11287-
dc.description.journalClass1-
dc.identifier.bibliographicCitationJOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.15, no.10, pp.8205 - 8210-
dc.citation.titleJOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY-
dc.citation.volume15-
dc.citation.number10-
dc.citation.startPage8205-
dc.citation.endPage8210-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.identifier.wosid000365554600145-
dc.identifier.scopusid2-s2.0-84947266718-
dc.relation.journalWebOfScienceCategoryChemistry, Multidisciplinary-
dc.relation.journalWebOfScienceCategoryNanoscience & Nanotechnology-
dc.relation.journalWebOfScienceCategoryMaterials Science, Multidisciplinary-
dc.relation.journalWebOfScienceCategoryPhysics, Applied-
dc.relation.journalWebOfScienceCategoryPhysics, Condensed Matter-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaScience & Technology - Other Topics-
dc.relation.journalResearchAreaMaterials Science-
dc.relation.journalResearchAreaPhysics-
dc.type.docTypeArticle-
dc.subject.keywordPlusTOTAL-ENERGY CALCULATIONS-
dc.subject.keywordPlusSOFC ANODE-
dc.subject.keywordPlusHYDROGEN-PRODUCTION-
dc.subject.keywordPlusCATALYTIC-ACTIVITY-
dc.subject.keywordPlusSEGREGATION-
dc.subject.keywordPlusMETALS-
dc.subject.keywordPlusGAS-
dc.subject.keywordAuthorS Poisoning-
dc.subject.keywordAuthorNiCu-
dc.subject.keywordAuthorSurface Energy-
dc.subject.keywordAuthorNanoparticle Morphology-
dc.subject.keywordAuthorAb-Initio Thermodynamics-
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