Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description (Articolo in rivista)

Type
Label
  • Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.cplett.2013.07.058 (literal)
Alternative label
  • Da Silva, Antonio M., Jr.; Dos Santos, Helio F.; Giannozzi, Paolo (2013)
    Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Da Silva, Antonio M., Jr.; Dos Santos, Helio F.; Giannozzi, Paolo (literal)
Pagina inizio
  • 123 (literal)
Pagina fine
  • 128 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 582 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 6 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Fed Juiz de Fora UFJF; University of Udine; IOM CNR (literal)
Titolo
  • Carbonyl group generation on single-wall carbon nanotubes with nitric acid: A theoretical description (literal)
Abstract
  • The initial steps of single-wall carbon nanotube (SWNT) oxidation in nitric acid were studied using a (6,6) supercell with a mono-vacancy defect and employing spin-polarised density functional theory. According to our results, the geometric changes that occur during the process are significantly localised around the vacancy. The carbonyl group generation does not change the metallic nature of the nanosystem. Vibrational thermal corrections calculated using full and partial Hessian vibrational analysis indicated a small contribution to the reaction energy. An overall favourable oxidation pathway is proposed and includes an initial NO2+ exothermic electrophilic attack followed by an endothermic oxaziridine formation. (C) 2013 Elsevier B.V. All rights reserved. (literal)
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