Dissociation Chemistry of Gas Molecules on Carbon Nanotubes - Applications to Chemical Sensing.

Journal Article · Sun Jun 01 04:00:00 EDT 2008 · IEEE Sensors Journal, 8(6):837-841

DOI:https://doi.org/10.1109/JSEN.2008.923947· OSTI ID:939867

Govind, Niri; Andzelm, Jan; Maiti, Amitesh

It is well known in the literature that carbon nanotubes (CNTs) interact weakly with many gas molecules like H2O, CO, NH3, H2, NO2 and so on. Exposure to NO2, O2, and NH3 significantly affects the electrical conductance of a single wall nanotube (SWNT). These can be explained using a simple charge transfer picture, which results in the observed changes in the hole conduction of the tubes. It is also known that pure SWNTs only weakly interact with these molecules. We have recently investigated [AGM2006] how common defects in CNTs (Stone-Wales (SW), monovacancy, and interstitial) influence the chemisorption of NH3. This paper is a continuation of our previous work. Here we further investigate, via Density Functional Theory (DFT) calculations, the effects of Stone-Wales (SW) defects on the adsorption/dissociation of O2 and H2O. We also study the diffusion of adsorbed oxygen atoms on the nanotube surface in the vicinity of the SW defect as well as the dissociation of NH3 in the presence of adsorbed oxygen atoms.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 939867
• Report Number(s): PNNL-SA-56697; KP1504020
• Journal Information: IEEE Sensors Journal, 8(6):837-841, Journal Name: IEEE Sensors Journal, 8(6):837-841 Journal Issue: 6 Vol. 8
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
ADSORPTION
AMMONIA
CARBON
CHEMISORPTION
DEFECTS
DENSITY FUNCTIONAL METHOD
DISSOCIATION
NANOTUBES
OXYGEN
WATER VAPOR