Adsorption of Tetryl on the Surface of Carbon Nanocone: A Theoretical Investigation
Journal Title: International Journal of new Chemistry - Year 2019, Vol 6, Issue 4
Abstract
In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of carbon nanocone with tetryl is spontaneous, exothermic and experimentally possible. The Molecular orbital parameters like band gap, maximum transferred charge, electrophilicity, chemical potential and chemical hardness was also inspected and the results indicated that carbon nanocone can be used as an excellent sensing material for electrochemical detection of tetryl. The specific heat capacity values have also proved the heat sensitivity has abated after tetryl adsorption on carbon nanocone surface.
Authors and Affiliations
Azar Mohasseb
Keywords
Related Articles
- EP ID EP46236
- DOI 10.22034/ijnc.2019.35796
- Views 267
- Downloads 0
Synthesis of Liner Alkyl-benzene Sulfonate Nanoparticle Using Green Promoter and High Efficiency
In this study, linear alkyl-benzene calcium sulfonate nanoparticles were made using linear alkylbenzene. Calcium sulfonate nanoparticles are widely used as an additive in a variety of engine oils and have cleansing, anti...
Methyl acetylene detection by BN nanotube: DFT studies
Abstract: Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward (C3H4) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorp...
Study of B12N12 and AlB11N12 fullerene as H2S absorbent and sensor by computational method
The absorption of the H2S on the small boron nitride fullerene (B12N12) and its Al-inserted analog was theoretically analyzed by density functional theory. The structural stability was based on the minimum energy and non...
Adsorption of ethanol by using BN nanotube: a DFT study
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...
ADSORPTION OF PYRIDINE BY USING BeO NANOTUBE: A DFT STUDY
Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption ene...