PNNL

Abstract

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.