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• W2098131641 abstract "<para xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink> It is well known in the literature that carbon nanotubes (CNTs) interact weakly with many gas molecules like <formula formulatype=inline> <tex>${rm H}_{2}{rm O}$</tex></formula>, <formula formulatype=inline> <tex>${rm O}_{2}$</tex></formula>, CO, <formula formulatype=inline><tex>${rm NH}_{3}$</tex></formula>, <formula formulatype=inline><tex>${rm H}_{2}$</tex> </formula>, and <formula formulatype=inline><tex>${rm NO}_{2}$</tex></formula>, to name a few. Exposure to <formula formulatype=inline><tex>${rm NO}_{2}$</tex> </formula>, <formula formulatype=inline><tex>${rm O}_{2}$</tex></formula>, and <formula formulatype=inline><tex>${rm NH}_{3}$</tex></formula> 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 (Andzelm <etal/>, 2006) how common defects in CNTs [Stone–Wales (SW), monovacancy, and interstitial] influence the chemisorption of <formula formulatype=inline><tex>${rm NH}_{3}$</tex></formula>. This paper is a continuation of our previous work. Here, we further investigate, via Density Functional Theory (DFT) calculations, the effects of SW defects on the adsorption/dissociation of <formula formulatype=inline><tex>${rm O}_{2}$</tex></formula> and <formula formulatype=inline><tex>${rm H}_{2}{rm O}$</tex></formula>. 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 <formula formulatype=inline> <tex>${rm NH}_{3}$</tex></formula> in the presence of adsorbed oxygen atoms. </para>" @default.
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• W2098131641 date "2008-06-01" @default.
• W2098131641 modified "2023-09-30" @default.
• W2098131641 title "Dissociation Chemistry of Gas Molecules on Carbon Nanotubes—Applications to Chemical Sensing" @default.
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• W2098131641 doi "https://doi.org/10.1109/jsen.2008.923947" @default.
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