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Article: Ab initio study of CNT NO2 gas sensor

TitleAb initio study of CNT NO<inf>2</inf> gas sensor
Authors
Issue Date2004
Citation
Chemical Physics Letters, 2004, v. 387, n. 4-6, p. 271-276 How to Cite?
AbstractNO2 gas adsorption, diffusion, and reaction on a single walled carbon nanotube (SWNT) surface are studied using ab initio simulations. The small diffusion barriers of NO2 on SWNT surface suggest that NO 2 molecules can produce NO and NO3 through chemical reactions. From the estimation of diffusion barriers and binding energies of NO2, NO, and NO3 on a SWNT surface, we show that NO 3 is the most likely long-lived species on SWNT. This finding enables us to explain why the experimental recovery times of NO2 gas sensors have been measured to be as long as 12 h. © 2004 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/334096
ISSN
2023 Impact Factor: 2.8
2023 SCImago Journal Rankings: 0.502
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorPeng, Shu-
dc.contributor.authorCho, Kyeongjae-
dc.contributor.authorQi, Pengfei-
dc.contributor.authorDai, Hongjie-
dc.date.accessioned2023-10-20T06:45:36Z-
dc.date.available2023-10-20T06:45:36Z-
dc.date.issued2004-
dc.identifier.citationChemical Physics Letters, 2004, v. 387, n. 4-6, p. 271-276-
dc.identifier.issn0009-2614-
dc.identifier.urihttp://hdl.handle.net/10722/334096-
dc.description.abstractNO2 gas adsorption, diffusion, and reaction on a single walled carbon nanotube (SWNT) surface are studied using ab initio simulations. The small diffusion barriers of NO2 on SWNT surface suggest that NO 2 molecules can produce NO and NO3 through chemical reactions. From the estimation of diffusion barriers and binding energies of NO2, NO, and NO3 on a SWNT surface, we show that NO 3 is the most likely long-lived species on SWNT. This finding enables us to explain why the experimental recovery times of NO2 gas sensors have been measured to be as long as 12 h. © 2004 Elsevier B.V. All rights reserved.-
dc.languageeng-
dc.relation.ispartofChemical Physics Letters-
dc.titleAb initio study of CNT NO<inf>2</inf> gas sensor-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/j.cplett.2004.02.026-
dc.identifier.scopuseid_2-s2.0-1642350196-
dc.identifier.volume387-
dc.identifier.issue4-6-
dc.identifier.spage271-
dc.identifier.epage276-
dc.identifier.isiWOS:000220620200013-

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