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author:

Chen, Yong (Chen, Yong.) [1] (Scholars:陈勇) | 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] (Scholars:章永凡)

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EI Scopus SCIE

Abstract:

The adsorption and reactivity Of O-2 on perfect and defective (10, 0) boron nitride nanotubes (BNNTs) are investigated employing the density-functional theory. Our results indicate that O-2 prefers to physically adsorb on perfect BNNT. The assumed dissociation of O-2 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, O-2 is dissociated on nitrogen vacancy tube with a barrier of 0.84 eV. The electronic properties analysis indicates that chemisorbed O-2 can reduce the energy-gap of BN tubes. (c) 2007 Elsevier BN. All rights reserved.

Keyword:

Community:

  • [ 1 ] [Chen, Yong]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] [Hu, Chun-Li]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 3 ] [Li, Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 4 ] [Jia, Gui-Xiao]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 5 ] [Zhang, Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 6 ] [Chen, Yong]State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 7 ] [Hu, Chun-Li]State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 8 ] [Li, Jun-Qian]State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 9 ] [Jia, Gui-Xiao]State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 10 ] [Zhang, Yong-Fan]State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R 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

ESI Discipline: CHEMISTRY;

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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