DSpace at KISTKIST Article2014

Full metadata record

DC Field Value Language
dc.contributor.authorKim, Ji-Su-
dc.contributor.authorKim, Byung-Kook-
dc.contributor.authorKim, Yeong-Cheol-
dc.date.accessioned2024-01-20T09:04:37Z-
dc.date.available2024-01-20T09:04:37Z-
dc.date.created2021-09-05-
dc.date.issued2014-08-
dc.identifier.issn1862-6300-
dc.identifier.urihttps://pubs.kist.re.kr/handle/201004/126525-
dc.description.abstractWe investigated the effect of Cu alloying on S poisoning of a Ni surface via ab initio thermodynamics calculations. We found that the Cu segregation on the Ni surface weakened the S adsorption on the surface. In order to understand the weakening of the S adsorption, the S adsorption energy was evaluated as a function of d-band center with consideration of the weighted d-band scheme. The increase of Cu concentration on the top surface shifted the d-band center downward from the Fermi-level, and therefore decreased the S adsorption energy. The Cu segregation on the top surface played a key role for the improvement of S tolerance of the NiCu alloy surface. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim-
dc.languageEnglish-
dc.publisherWILEY-V C H VERLAG GMBH-
dc.subjectDENSITY-FUNCTIONAL THEORY-
dc.subjectTOTAL-ENERGY CALCULATIONS-
dc.subjectGAS SHIFT REACTION-
dc.subjectHYDROGEN-PRODUCTION-
dc.subjectSULFUR TOLERANCE-
dc.subjectANODE MATERIALS-
dc.subjectSOFC ANODE-
dc.subjectSEGREGATION-
dc.subjectADSORPTION-
dc.subjectCOPPER-
dc.titleEffect of Cu alloying on S poisoning of Ni surface via ab initio thermodynamics calculations-
dc.typeArticle-
dc.identifier.doi10.1002/pssa.201431105-
dc.description.journalClass1-
dc.identifier.bibliographicCitationPHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, v.211, no.8, pp.1882 - 1888-
dc.citation.titlePHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE-
dc.citation.volume211-
dc.citation.number8-
dc.citation.startPage1882-
dc.citation.endPage1888-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.identifier.wosid000340521000036-
dc.identifier.scopusid2-s2.0-84905962259-
dc.relation.journalWebOfScienceCategoryMaterials Science, Multidisciplinary-
dc.relation.journalWebOfScienceCategoryPhysics, Applied-
dc.relation.journalWebOfScienceCategoryPhysics, Condensed Matter-
dc.relation.journalResearchAreaMaterials Science-
dc.relation.journalResearchAreaPhysics-
dc.type.docTypeArticle-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusTOTAL-ENERGY CALCULATIONS-
dc.subject.keywordPlusGAS SHIFT REACTION-
dc.subject.keywordPlusHYDROGEN-PRODUCTION-
dc.subject.keywordPlusSULFUR TOLERANCE-
dc.subject.keywordPlusANODE MATERIALS-
dc.subject.keywordPlusSOFC ANODE-
dc.subject.keywordPlusSEGREGATION-
dc.subject.keywordPlusADSORPTION-
dc.subject.keywordPlusCOPPER-
dc.subject.keywordAuthorab initio calculations-
dc.subject.keywordAuthoralloys-
dc.subject.keywordAuthorNiCu-
dc.subject.keywordAuthorpoisoning-
dc.subject.keywordAuthorsulfur-
dc.subject.keywordAuthorthermodynamics-
Appears in Collections:
KIST Article > 2014
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML
Show Simple Item Record

qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE