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author:

Zhang, Y.-F. (Zhang, Y.-F..) [1] | Liu, Z.-F. (Liu, Z.-F..) [2]

Indexed by:

Scopus

Abstract:

Using the addition of an O2 to a (10, 0) tube as a model case, the link between pressure and the reactivity of a carbon nanotube is examined by first principles calculations. Attaching functional groups to nanotube side-walls have been envisioned as a method to produce desired structural and electronic properties, although challenges remain for activating and controlling such reactions, especially for tubes with large diameters. Upon pressure, the circular section of a nanotube is flattened and differentiation in chemical reactivity is induced, with the bent section more reactive than the flat section. In the reaction with singlet O2, both the adsorption energy and the activation barrier for the crucial initial step of cyclo-addition become more favorable on the bent sections, as higher pressure is applied. These values are also found to be linearly correlated with the pyramidalization angle θp, which can be further related to external pressure. The estimate shows that it is easier to activate tubes with larger diameters by applying pressure, since such tubes are easier to deform. Our results indicate that pressure, as an easily controlled macroscopic variable, can be used for both selective adsorption and chemical activation. © 2005 Elsevier Ltd. All rights reserved.

Keyword:

Activation energy; Carbon nanotubes; Chemical treatment; High pressure; Reactivity

Community:

  • [ 1 ] [Zhang, Y.-F.]Department of Chemistry, Centre for Scientific Modeling and Computation, Chinese University of Hong Kong Shatin, Hong Kong, Hong Kong
  • [ 2 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian, China
  • [ 3 ] [Liu, Z.-F.]Department of Chemistry, Centre for Scientific Modeling and Computation, Chinese University of Hong Kong Shatin, Hong Kong, Hong Kong

Reprint 's Address:

  • [Liu, Z.-F.]Department of Chemistry, Centre for Scientific Modeling and Computation, Chinese University of Hong Kong Shatin, Hong Kong, Hong Kong

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Source :

Carbon

ISSN: 0008-6223

Year: 2006

Issue: 5

Volume: 44

Page: 928-938

3 . 8 8 4

JCR@2006

1 0 . 5 0 0

JCR@2023

JCR Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 10

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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