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Ding, Feng
IBS - Center for Multidimensional Carbon Materials (CMCM)
Research Interests
  • Theoretical methods development for materials studies.
  • The formation mechanism of various carbon materials, from fullerene to carbon nanotube and graphene.
  • Kinetics and thermodynamics of materials growth and etching.
  • The structure, properties and fundamentals of nanomaterials.
  • The experimental synthesis of carbon nanotubes.

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Catalyst geometry dependent single-walled carbon nanotube formation from polyaromatic hydrocarbon molecule: Pt(111) surface versus Pt nanoparticle

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Title
Catalyst geometry dependent single-walled carbon nanotube formation from polyaromatic hydrocarbon molecule: Pt(111) surface versus Pt nanoparticle
Author
Xu, ZiweiDing, Feng
Issue Date
2023-01
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
CARBON, v.201, pp.483 - 490
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/60000
DOI
10.1016/j.carbon.2022.09.053
ISSN
0008-6223
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