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