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 335
- Downloads 0
Selective Separation and Preconcentration of trace Amounts of Gallium in Water and Rice Samples using Cloud Point Extraction and Determination by Inductively Coupled Plasma-Atomic Emission Spectrometry
In the present study a cloud-point extraction process using non-ionic surfactant Triton X-114 for selective extraction of gallium from aqueous solutions was developed. The method is based on the complex formation of Ga (...
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...
Investigation of Chemical Properties in Fullerene Derivatives of Fluoxetine Drug : A DFT Study
In this research at the first fluoxetine drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such...
Computational Survey on the Effect of Changes in Halogenated Compounds on the structural properties in Chlorpromazine
In this study, on the combination of chlorpromazine with two aromatic rings, halogens are attached to the rings, and changes in the angles and lengths of the ipsos are calculated. Calculations show that by changing the h...
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...