Carbon nanotubes functionalized by N[O.sub.2]: Coexistence of charge transfer and radical transfer

Article Abstract:

First principles methods are used to investigate the adsorption of N[O.sub.2] molecules on a series of zigzag (n,0) single-walled carbon nanotubes (SWNTs) (n = 6-12). The results have indicated that the tube diameter and the concentration of N[O.sub.2] gas determine the interactions between N[O.sub.2] and tube and the SWNT possesses the radical characteristic, which facilitates the further characterization of the tube wall.

Charge transfer, Nanotubes, Atomic properties

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Chemisorption of NO2 on carbon nanotubes

Article Abstract:

The chemisorption of NO2 on carbon nanotubes is studied by modeling the interaction between NO2 and N2O4 with an infinitely long (8,0) single-walled carbon nanotube, using planewave/pseudopotential-based density functional theory (DFT). The results indicate that the (8,0) tube is more reactive toward NO2 than graphite, due to the curvature on the rolled graphene sheet.

Usage, Adsorption, Density functionals, Density functional theory, Carbon compounds

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Interaction of H2O and No2 with BaY faujasite: Complex contraction/expansion behavior of the zeolite unit cell

Article Abstract:

In situ time-resolved X-ray diffraction in combination with the Rietveld method is used to study the contraction/expansion behavior of a BaY faujasite during dehydration and NO2 adsorption/desorption reactions.

Water, X-ray diffraction, Dehydration (Chemical process)

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