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EnglishThe role of structural defects on the adsorption of NO2 on carbon nanotubes (CNTs) is analyzed here by means of both statical density functional theory calculations and Car-Parrinello molecular dynamics and further confirmed by X-ray photoelectron spectroscopy measurements. The interaction of a NO2 molecule with an active site produced by a single vacancy on the sidewall follows two possible reaction routes, leading to the formation of a C-N bond or to dissociation of NO2. Accounting for defective adsorption sites allows a better understanding of microscopic mechanisms involved in technological applications of CNTs, e.g., gassensing devices.
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| Titolo: | Vacancy-induced chemisorption of NO2 on carbon nanotubes: A combined theoretical and experimental study |
| Autori: | |
| Data di pubblicazione: | 2005 |
| Rivista: | |
| Abstract: | The role of structural defects on the adsorption of NO2 on carbon nanotubes (CNTs) is analyzed here by means of both statical density functional theory calculations and Car-Parrinello molecular dynamics and further confirmed by X-ray photoelectron spectroscopy measurements. The interaction of a NO2 molecule with an active site produced by a single vacancy on the sidewall follows two possible reaction routes, leading to the formation of a C-N bond or to dissociation of NO2. Accounting for defective adsorption sites allows a better understanding of microscopic mechanisms involved in technological applications of CNTs, e.g., gassensing devices. |
| Handle: | http://hdl.handle.net/11391/37726 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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http://hdl.handle.net/11391/37726
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