Unravelling the Role of Topological Defects on Catalytic Unzipping of Single-Walled Carbon Nanotubes by Single Transition Metal Atom

Liang Ma, Xiao Cheng Zeng

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Catalytic unzipping of single-walled carbon nanotubes (SWCNTs) has been experimentally shown to be a viable method to produce graphene nanoribbons (GNRs) with clean and smooth edges for advanced applications, while topological defects (TDs) are inevitably presented in mass produced CNTs (especially the tube end/cap), which may affect the catalytic unzipping. Herein, we theoretically investigate the roles of TDs on the catalytic unzipping of SWCNTs by a single Fe atom in the H 2 environment. Our computation shows that the threshold reaction barriers to the catalytic SWCNT unzipping can be notably reduced by â=20%-40%, resulting from weakened and elongated local C-C bonds associated with TDs. The curvature energy of a SWCNT released during the unzipping can support the continuous unzipping and enable the chirality-and diameter-dependent unzipping. The important roles of H 2 are also identified. The suggested tear-from-end-defect mechanism can markedly improve the controllability of the catalytic unzipping of SWCNTs.

Original languageEnglish (US)
Pages (from-to)6801-6807
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume9
Issue number23
DOIs
StatePublished - Dec 6 2018

Fingerprint

Single-walled carbon nanotubes (SWCN)
Transition metals
transition metals
carbon nanotubes
Atoms
Defects
defects
atoms
Nanoribbons
Carbon Nanotubes
Graphite
Chirality
Controllability
controllability
Graphene
chirality
caps
graphene
curvature
tubes

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

@article{904afc10890f469b8fdbbeec53e2ed37,
title = "Unravelling the Role of Topological Defects on Catalytic Unzipping of Single-Walled Carbon Nanotubes by Single Transition Metal Atom",
abstract = "Catalytic unzipping of single-walled carbon nanotubes (SWCNTs) has been experimentally shown to be a viable method to produce graphene nanoribbons (GNRs) with clean and smooth edges for advanced applications, while topological defects (TDs) are inevitably presented in mass produced CNTs (especially the tube end/cap), which may affect the catalytic unzipping. Herein, we theoretically investigate the roles of TDs on the catalytic unzipping of SWCNTs by a single Fe atom in the H 2 environment. Our computation shows that the threshold reaction barriers to the catalytic SWCNT unzipping can be notably reduced by {\^a}=20{\%}-40{\%}, resulting from weakened and elongated local C-C bonds associated with TDs. The curvature energy of a SWCNT released during the unzipping can support the continuous unzipping and enable the chirality-and diameter-dependent unzipping. The important roles of H 2 are also identified. The suggested tear-from-end-defect mechanism can markedly improve the controllability of the catalytic unzipping of SWCNTs.",
author = "Liang Ma and Zeng, {Xiao Cheng}",
year = "2018",
month = "12",
day = "6",
doi = "10.1021/acs.jpclett.8b03225",
language = "English (US)",
volume = "9",
pages = "6801--6807",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "23",

}

TY - JOUR

T1 - Unravelling the Role of Topological Defects on Catalytic Unzipping of Single-Walled Carbon Nanotubes by Single Transition Metal Atom

AU - Ma, Liang

AU - Zeng, Xiao Cheng

PY - 2018/12/6

Y1 - 2018/12/6

N2 - Catalytic unzipping of single-walled carbon nanotubes (SWCNTs) has been experimentally shown to be a viable method to produce graphene nanoribbons (GNRs) with clean and smooth edges for advanced applications, while topological defects (TDs) are inevitably presented in mass produced CNTs (especially the tube end/cap), which may affect the catalytic unzipping. Herein, we theoretically investigate the roles of TDs on the catalytic unzipping of SWCNTs by a single Fe atom in the H 2 environment. Our computation shows that the threshold reaction barriers to the catalytic SWCNT unzipping can be notably reduced by â=20%-40%, resulting from weakened and elongated local C-C bonds associated with TDs. The curvature energy of a SWCNT released during the unzipping can support the continuous unzipping and enable the chirality-and diameter-dependent unzipping. The important roles of H 2 are also identified. The suggested tear-from-end-defect mechanism can markedly improve the controllability of the catalytic unzipping of SWCNTs.

AB - Catalytic unzipping of single-walled carbon nanotubes (SWCNTs) has been experimentally shown to be a viable method to produce graphene nanoribbons (GNRs) with clean and smooth edges for advanced applications, while topological defects (TDs) are inevitably presented in mass produced CNTs (especially the tube end/cap), which may affect the catalytic unzipping. Herein, we theoretically investigate the roles of TDs on the catalytic unzipping of SWCNTs by a single Fe atom in the H 2 environment. Our computation shows that the threshold reaction barriers to the catalytic SWCNT unzipping can be notably reduced by â=20%-40%, resulting from weakened and elongated local C-C bonds associated with TDs. The curvature energy of a SWCNT released during the unzipping can support the continuous unzipping and enable the chirality-and diameter-dependent unzipping. The important roles of H 2 are also identified. The suggested tear-from-end-defect mechanism can markedly improve the controllability of the catalytic unzipping of SWCNTs.

UR - http://www.scopus.com/inward/record.url?scp=85057550828&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85057550828&partnerID=8YFLogxK

U2 - 10.1021/acs.jpclett.8b03225

DO - 10.1021/acs.jpclett.8b03225

M3 - Article

C2 - 30423244

AN - SCOPUS:85057550828

VL - 9

SP - 6801

EP - 6807

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 23

ER -