DC Field | Value | Language |
---|---|---|
dc.contributor.author | Choi, WI | - |
dc.contributor.author | Jhi, SH | - |
dc.contributor.author | Kim, K | - |
dc.contributor.author | Kim, YH | - |
dc.date.accessioned | 2015-06-25T03:07:41Z | - |
dc.date.available | 2015-06-25T03:07:41Z | - |
dc.date.created | 2010-04-13 | - |
dc.date.issued | 2010-02 | - |
dc.identifier.issn | 1098-0121 | - |
dc.identifier.other | 2015-OAK-0000020371 | en_US |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/12248 | - |
dc.description.abstract | We propose a route to dispersing hydrogen-adsorbing transition metals (TMs) on a large scale onto vacancy-engineered defective graphenes by employing natural carbon-nitrogen-TM complexes, i.e., TM-containing porphyrins. Based on first-principles density-functional calculations, the TM-porphyrin core-made of one central TM and four surrounding nitrogen atoms-can be effectively generated by three defect-engineering processes of graphenes: (1) creation of carbon divacancies, (2) nitrogen substitution of unsaturated carbons, and (3) TM incorporation. The atomistically dispersed Sc, Ti, and V are able to adsorb hydrogen molecules as strongly as 0.2-0.4 eV with the Kubas coordination. The Fe-porphyrin-like unit in graphenes can also have the Kubas adsorption of hydrogen, if the exchange splitting is reduced by a compressive in-plane strain. | - |
dc.description.statementofresponsibility | open | en_US |
dc.language | English | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.relation.isPartOf | PHYSICAL REVIEW B | - |
dc.rights | BY_NC_ND | en_US |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.0/kr | en_US |
dc.title | Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study | - |
dc.type | Article | - |
dc.contributor.college | 첨단재료과학부 | en_US |
dc.identifier.doi | 10.1103/PHYSREVB.81.085441 | - |
dc.author.google | Choi, Woon Ih | en_US |
dc.author.google | Jhi, Seung-Hoon | en_US |
dc.author.google | Kim, Kwiseon | en_US |
dc.author.google | Kim, Yong-Hyun | en_US |
dc.relation.volume | 81 | en_US |
dc.relation.issue | 8 | en_US |
dc.relation.startpage | 85441 | en_US |
dc.contributor.id | 10136707 | en_US |
dc.relation.journal | PHYSICAL REVIEW B | en_US |
dc.relation.index | SCI급, SCOPUS 등재논문 | en_US |
dc.relation.sci | SCI | en_US |
dc.collections.name | Journal Papers | en_US |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.81, no.8, pp.85441 | - |
dc.identifier.wosid | 000275053300139 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 85441 | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 81 | - |
dc.contributor.affiliatedAuthor | Jhi, SH | - |
dc.identifier.scopusid | 2-s2.0-77954900564 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 59 | - |
dc.description.scptc | 56 | * |
dc.date.scptcdate | 2018-10-274 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | ORGANIC FRAMEWORKS | - |
dc.subject.keywordPlus | AMMONIA-SYNTHESIS | - |
dc.subject.keywordPlus | DIHYDROGEN | - |
dc.subject.keywordPlus | CATALYSTS | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | IRON | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
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