DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, S | - |
dc.contributor.author | Jhi, SH | - |
dc.date.accessioned | 2017-07-19T12:19:07Z | - |
dc.date.available | 2017-07-19T12:19:07Z | - |
dc.date.created | 2016-01-26 | - |
dc.date.issued | 2015-12 | - |
dc.identifier.issn | 0038-1098 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/35624 | - |
dc.description.abstract | We study Fe-13 nanoparticles supported on doped graphene and investigate the dissociative adsorption of CO on the nanoparticles using first-principle calculations. It is found that boron doping enhances the binding energy of Fen on the graphene but nitrogen doping reduces it. We show that difference in the work-function and subsequently in the charge transfer causes such behavior in the binding energies. Calculated d-band width and d-band center are well correlated with the Fe binding energy, mostly because of the orbital hybridization effect. We also show that the dissociative adsorption of CO on the Fe-graphene substrate is strongly correlated with the d-band center, which is in turn modulated by the doping concentration. (C) 2015 Elsevier Ltd. All rights reserved. | - |
dc.language | English | - |
dc.publisher | PERGAMON-ELSEVIER SCIENCE LTD | - |
dc.relation.isPartOf | SOLID STATE COMMUNICATIONS | - |
dc.title | A first-principles study of CO dissociative adsorption on iron nanoparticles supported on doped graphene | - |
dc.type | Article | - |
dc.identifier.doi | 10.1016/J.SSC.2015.09.009 | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | SOLID STATE COMMUNICATIONS, v.223, pp.50 - 53 | - |
dc.identifier.wosid | 000364894200012 | - |
dc.date.tcdate | 2019-03-01 | - |
dc.citation.endPage | 53 | - |
dc.citation.startPage | 50 | - |
dc.citation.title | SOLID STATE COMMUNICATIONS | - |
dc.citation.volume | 223 | - |
dc.contributor.affiliatedAuthor | Jhi, SH | - |
dc.identifier.scopusid | 2-s2.0-84943621837 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 2 | - |
dc.description.scptc | 1 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordAuthor | Fe-13 nanoparticle | - |
dc.subject.keywordAuthor | Graphene | - |
dc.subject.keywordAuthor | d-band center and hybridization | - |
dc.subject.keywordAuthor | First-principles | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Physics | - |
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