title: Vacancy-induced chemisorption of NO2 on carbon nanotubes: a combined theoretical and experimental study.
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.
authors.affiliation: ISTM-CNR, Dipartimento di Chimica, Università di Perugia, INSTM UdR Perugia, Via Elce di Sotto, 8, 06123 Perugia, Italy. merc@thch.unipg.it
authors.forename: Francesco
authors.initials: F
authors.lastname: Mercuri
authors.forename: Antonio
authors.initials: A
authors.lastname: Sgamellotti
authors.forename: Luca
authors.initials: L
authors.lastname: Valentini
authors.forename: Ilaria
authors.initials: I
authors.lastname: Armentano
authors.forename: Josè M
authors.initials: JM
authors.lastname: Kenny