Ethyl acetylene adsorption on the surface of a BN nanotube: A Computational study
Journal Title: International Journal of new Chemistry - Year 2014, Vol 1, Issue 2
Abstract
Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward ethyl acetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used as ethylacetylene sensors.
Authors and Affiliations
Maziar Noei; Ali Moalla; Fatemeh Meshkinnezhad
Keywords
Related Articles
- EP ID EP46124
- DOI -
- Views 330
- Downloads 0
Computational Investigation on the Effect of Changes in Halogenated on Afrin with Fullerene
In this research at the first Afrin drug or and its fullerene derivative were optimized. Afrin is a nasal congestion drug that acts by contraction of the blood vessels of the arteries and veins. Afrin acts directly on th...
Investigation of Adsorption Enthalpy of Prolin on the Surface of Graphene with and without Si: A DFT Study
The project is comparing three types of calculation derived graphene. To evaluate the effect of silicon element to Thermochemistry parameters of absorption of prolin in these derivatives. These derivatives of graphene ca...
Determination of Amitriptyline using Bromate-Bromide and two Dyes
Spectrophotometric studies were successfully used in quantitative analysis of Amitriptyline Hydrochloride (ATH) Two new methods using spectrophotometry are described for the determination of (ATH) with potassium bromate...
Ab Initio Studies: effect of various substituted on structural parameters and charge transfer energy of the Nafazolin drug and its nano carrier on fullerene
A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducin...
Study of Nitro Factor Dislodgement in Fox-7
Since FOX-7 (1, 1-diamino-2, 2-dinitroethylene) is a relatively new energetic material, little is known about its physical and chemical properties. Therefore, first-principles quantum chemical calculations are used to pr...