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author:

Tang, Z.-R. (Tang, Z.-R..) [1]

Indexed by:

Scopus

Abstract:

The adsorption of methanol on the perfect and defective single-walled carbon nanotubes (SWCNTs) has been investigated using effective cluster models in conjunction with density functional theory. It has been found that methanol is adsorbed very weakly on the sidewall of perfect SWCNT, which is in agreement with experiment observation. In contrast, it is quite interesting to find that methanol is not only strongly chemisorbed at the zigzag edge site of defective SWCNT, but also the O-H bond of methanol is completely dissociated. This suggests that the zigzag edge of SWCNT can be the active site for adsorption and activation of methanol. However, the adsorption of methanol at the armchair edge of SWCNT is rather weak, hence suggesting the crucial effect of local edge carbon atoms arrangement on the adsorption behavior of methanol on carbon nanotubes. © 2009 Elsevier B.V. All rights reserved.

Keyword:

Adsorption; Defects; Density functional theory; The surface of carbon nanotube

Community:

  • [ 1 ] [Tang, Z.-R.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, 350108, China

Reprint 's Address:

  • [Tang, Z.-R.]College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, 350108, China

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Source :

Physica B: Condensed Matter

ISSN: 0921-4526

Year: 2010

Issue: 2

Volume: 405

Page: 770-773

0 . 8 5 6

JCR@2010

2 . 8 0 0

JCR@2023

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 14

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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