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author:

Chen, Yong (Chen, Yong.) [1] | Hu, Chun-Li (Hu, Chun-Li.) [2] | Li, Jun-Qian (Li, Jun-Qian.) [3] | Jia, Gui-Xiao (Jia, Gui-Xiao.) [4] | Zhang, Yong-Fan (Zhang, Yong-Fan.) [5]

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Abstract:

The adsorption and reactivity of O2 on perfect and defective (10, 0) boron nitride nanotubes (BNNTs) are investigated employing the density-functional theory. Our results indicate that O2 prefers to physically adsorb on perfect BNNT. The assumed dissociation of O2 on the perfect BNNT is endothermic and difficult to realize with an energy barrier of 3.25 eV. The point defects such as vacancies and Stone-wales defect on the wall of BN nanotubes reduce the oxidation resistance of the tubes. Especially, O2 is dissociated on nitrogen vacancy tube with a barrier of 0.84 eV. The electronic properties analysis indicates that chemisorbed O2 can reduce the energy-gap of BN tubes. © 2007 Elsevier B.V. All rights reserved.

Keyword:

Adsorption Boron nitride Density functional theory Energy barriers Nanotubes Oxidation resistance Oxygen

Community:

  • [ 1 ] [Chen, Yong]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 2 ] [Chen, Yong]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China
  • [ 3 ] [Hu, Chun-Li]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 4 ] [Hu, Chun-Li]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China
  • [ 5 ] [Li, Jun-Qian]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 6 ] [Li, Jun-Qian]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China
  • [ 7 ] [Jia, Gui-Xiao]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 8 ] [Jia, Gui-Xiao]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China
  • [ 9 ] [Zhang, Yong-Fan]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 10 ] [Zhang, Yong-Fan]State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002, China

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Source :

Chemical Physics Letters

ISSN: 0009-2614

Year: 2007

Issue: 1-3

Volume: 449

Page: 149-154

2 . 2 0 7

JCR@2007

2 . 8 0 0

JCR@2023

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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