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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. (C) 2009 Elsevier B.V. All rights reserved.
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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
ESI Discipline: PHYSICS;
JCR Journal Grade:3
Cited Count:
WoS CC Cited Count: 15
SCOPUS Cited Count: 14
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 3
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