The adsorption of methanol at the defective site of single-walled carbon nanotube
Saved in:
| Title: | The adsorption of methanol at the defective site of single-walled carbon nanotube |
|---|---|
| Authors: | Tang, Zi-Rong1 zrtang@fzu.edu.cn |
| Source: | Physica B. Jan2010, Vol. 405 Issue 2, p770-773. 4p. |
| Subjects: | Adsorption (Chemistry), Methanol, Carbon nanotubes, Crystal defects, Density functionals, Chemisorption, Dissociation (Chemistry) |
| Abstract: | 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. [Copyright &y& Elsevier] |
| Copyright of Physica B is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
|---|---|
| Header | DbId: egs DbLabel: Engineering Source An: 45636300 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
| IllustrationInfo | |
| Items | – Name: Title Label: Title Group: Ti Data: The adsorption of methanol at the defective site of single-walled carbon nanotube – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Tang%2C+Zi-Rong%22">Tang, Zi-Rong</searchLink><relatesTo>1</relatesTo><i> zrtang@fzu.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Physica+B%22">Physica B</searchLink>. Jan2010, Vol. 405 Issue 2, p770-773. 4p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Adsorption+%28Chemistry%29%22">Adsorption (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Methanol%22">Methanol</searchLink><br /><searchLink fieldCode="DE" term="%22Carbon+nanotubes%22">Carbon nanotubes</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+defects%22">Crystal defects</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Chemisorption%22">Chemisorption</searchLink><br /><searchLink fieldCode="DE" term="%22Dissociation+%28Chemistry%29%22">Dissociation (Chemistry)</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: 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. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Physica B is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=45636300 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.physb.2009.09.103 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 4 StartPage: 770 Subjects: – SubjectFull: Adsorption (Chemistry) Type: general – SubjectFull: Methanol Type: general – SubjectFull: Carbon nanotubes Type: general – SubjectFull: Crystal defects Type: general – SubjectFull: Density functionals Type: general – SubjectFull: Chemisorption Type: general – SubjectFull: Dissociation (Chemistry) Type: general Titles: – TitleFull: The adsorption of methanol at the defective site of single-walled carbon nanotube Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Tang, Zi-Rong IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 01 Text: Jan2010 Type: published Y: 2010 Identifiers: – Type: issn-print Value: 09214526 Numbering: – Type: volume Value: 405 – Type: issue Value: 2 Titles: – TitleFull: Physica B Type: main |
| ResultId | 1 |
