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Ding, Feng
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dc.citation.endPage 490 -
dc.citation.startPage 483 -
dc.citation.title CARBON -
dc.citation.volume 201 -
dc.contributor.author Xu, Ziwei -
dc.contributor.author Ding, Feng -
dc.date.accessioned 2023-12-21T13:10:59Z -
dc.date.available 2023-12-21T13:10:59Z -
dc.date.created 2022-10-26 -
dc.date.issued 2023-01 -
dc.description.abstract The chirality controllable synthesis of single-walled carbon nanotubes (SWCNTs) by the catalytic transformation of designed large polyaromatic hydrocarbon molecules has made significant progress in recent years, but the underlying mechanism, such as the role of the catalyst, has never been revealed at the atomic level. In this study, the energy profiles of the dehydrogenation processes from the C60H30 molecule to a (6,6) SWCNT seed on a Pt (111) surface and a Pt55 particle are calculated using first-principles calculations. Our calculations clearly demonstrate that the SWCNT formation process is catalyst geometry dependent, and that it is substantially easier on a curved catalyst surface, i.e., the Pt55 particle, than on a flat Pt(111) surface. Furthermore, catalytic reactions involving Pt adatom on the catalyst surface can considerably reduce the dehydrogenation barriers. This study reveals that employing catalyst particles to synthesize SWCNT from polyaromatic hydrocarbon molecule is a better approach for chirality-controlled SWCNT development. -
dc.identifier.bibliographicCitation CARBON, v.201, pp.483 - 490 -
dc.identifier.doi 10.1016/j.carbon.2022.09.053 -
dc.identifier.issn 0008-6223 -
dc.identifier.scopusid 2-s2.0-85138436868 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/60000 -
dc.identifier.wosid 000863560700003 -
dc.language 영어 -
dc.publisher PERGAMON-ELSEVIER SCIENCE LTD -
dc.title Catalyst geometry dependent single-walled carbon nanotube formation from polyaromatic hydrocarbon molecule: Pt(111) surface versus Pt nanoparticle -
dc.type Article -
dc.description.isOpenAccess FALSE -
dc.relation.journalWebOfScienceCategory Chemistry, Physical; Materials Science, Multidisciplinary -
dc.relation.journalResearchArea Chemistry; Materials Science -
dc.type.docType Article -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordAuthor Carbon nanotube -
dc.subject.keywordAuthor Polyaromatic hydrocarbon molecule -
dc.subject.keywordAuthor Dehydrocyclization -
dc.subject.keywordAuthor First-principles calculation -
dc.subject.keywordPlus TOTAL-ENERGY CALCULATIONS -
dc.subject.keywordPlus CAP PRECURSOR MOLECULES -
dc.subject.keywordPlus GRAPHENE NANORIBBONS -
dc.subject.keywordPlus GROWTH -
dc.subject.keywordPlus FULLERENES -
dc.subject.keywordPlus BUCKYBOWLS -
dc.subject.keywordPlus DISPERSION -
dc.subject.keywordPlus MECHANISM -
dc.subject.keywordPlus KINETICS -

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