Adsorption of ethanol by using BN nanotube: a DFT study
Journal Title: International Journal of new Chemistry - Year 2014, Vol 1, Issue 1
Abstract
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C2H5OH molecules by using density functional theory (DFT) calculations . It was founding that the adsorption energy(Ead) of ethanol on the pristine nanotubes is about -51.5 kJ / mol, but when the nanotube has been doped with Si and Al atoms , the adsorption and recovery time changed and the sensitivity of nanotube toward ethanol was increased. Calculations showed that when the nanotube is doping ,the adsorption energy(Ead) is about -20.2 kJ/mol that leads to decrease the recovery time and also due to doping the nanotube with Si , the amount of HOMO/LUMO energy gap (Eg)will reduce significantly . Therefore , when C2H5OH molecule toward to BBNT, the nanotube has produced electrical signals and it seems that these nanotubes can be used as adsorbents for the sensors which are sensitive about C2H5OH molecule.
Authors and Affiliations
Maziar Noei; Mojgan Ghaemizadeh
Keywords
Related Articles
- EP ID EP46121
- DOI -
- Views 352
- Downloads 0
Investigating the Energy Efficiency of TEX High Energy Derivatives with Different Carbon Fuller Nano Structures under Different Temperature Conditions by DFT Method
In this study, high energy energy derivatives of TEX with different carbon-containing fullerenes at different temperature conditions were studied using density functional theory. For this purpose, the materials were firs...
Investigation of Fullerene effect on reactivity of 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid with NMR parameters
In this research at the first 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid drug and its fullerene derivative were optimized. NMR calculations for the complexes were carried out at the B3LYP/6-31G*quantum chem...
An empirical technique for prediction of nucleation mechanism and interfacial tension of potassium chloride nanoparticles
Prediction of the nucleation mechanism is one of the most critical factors in the design of a crystallization system. Information about the nucleation mechanism helps to control the size, shape, size distribution, and pu...
A theoretical study of dipole moments, energy levels and structural parameters in the Oxymetazoline drug as a nano carrier based on fullerene with changing substitution
Oxymetazoline is a decongestant. It works by constricting (shrinking) blood vessels (veins and arteries) in your body. The nasal formulation acts directly on the blood vessels in your nasal tissues. Constriction of the b...
Computational study of Chemical properties in fullerene Derivatives of (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol or Lopressor
In this research at the first (RS)-1-[4-(2-Methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-oland its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31...