Aniline adsorption on the surface of a BN nanotube: A Computational 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 aniline (C6H5NH2) 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 aniline on the pristine nanotubes is a bout -19.03kcal/mol. But when nanotube has been doped with Si and Al atomes, the adsorption energy of aniline molecule was increase. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about -27.73kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for aniline and can be used in separation processes aniline. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of aniline an electrical signal is generating directly and therefore can potentially be used for aniline sensors.
Authors and Affiliations
Maziar Noei; Shima Ebadola; Ali Akbar Salari
Keywords
Related Articles
- EP ID EP46119
- DOI -
- Views 338
- Downloads 0
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...
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the ga...
The investigation of pyrocatechol electrochemical mechanism in presence of nitrite ion on platinum electrode
In this study, the electrochemical mechanism of catechol in presence and absence of nitrite ion, is investigated in phosphate buffer medium (pH=7) using platinum electrode through cyclic voltammetry method in various sca...
The Study of Substituent effect on Osmabenzene complexes
The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para...
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 (...