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Mercuri F, Sgamellotti A, Valentini L, et al. Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study. J Phys Chem B. 2005;109(27):13175-9doi: 10.1021/jp0507290.
Mercuri, F., Sgamellotti, A., Valentini, L., Armentano, I., & Kenny, J. M. (2005). Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study. The journal of physical chemistry. B, 109(27), 13175-9. https://doi.org/10.1021/jp0507290
Mercuri, Francesco, et al. "Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study." The journal of physical chemistry. B vol. 109,27 (2005): 13175-9. doi: https://doi.org/10.1021/jp0507290
Mercuri F, Sgamellotti A, Valentini L, Armentano I, Kenny JM. Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study. J Phys Chem B. 2005 Jul 14;109(27):13175-9. doi: 10.1021/jp0507290. PMID: 16852641.
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J Phys Chem B. 2005 Jul 14;109(27):13175-9. doi: 10.1021/jp0507290.

Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study.

The journal of physical chemistry. B

Francesco Mercuri, Antonio Sgamellotti, Luca Valentini, Ilaria Armentano, Josè M Kenny

Affiliations

  1. ISTM-CNR, Dipartimento di Chimica, Università di Perugia, INSTM UdR Perugia, Via Elce di Sotto, 8, 06123 Perugia, Italy. [email protected]

PMID: 16852641 DOI: 10.1021/jp0507290

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., gas-sensing devices.

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