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 289
- Downloads 0
The Effect of Si Substitution on Distribution of H2 on Coronene
In this work, the radial distribution function (RDF) of H2 adsorption on coronene (C24) and its Si Substituted forms was investigated by Monte Carlo method. The effect of number and position of silicon substituent on the...
Theoretical study of the properties of adenine amino acid tetomers with C60
In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry l...
The Lime and Flocculant Dose Optimization in the Clarification Process of a Sugar Factory
The objective of this research was the economic analysis of two different methods for the clarification of sugarcane juice. The first method was the method of using 700 ppm of CaO (final pH=7.9) and 1 ppm of Separan floc...
Computational Computation of the Efferene Structure on the Para phenylene diamine
In this study, the effect of fullerene electron mobility on the composition of paraphenylenediamine and stability was studied. Using quantum chemistry calculations, the first combination of paraffenylenediamine in a sing...
Experimental Study of Nitrate Absorption Isotherms Determination on Latium Composite Overactive Carbon
The aim of this study is to verify the amount of nitrate absorption on Latium composite over active carbon in which pH parameters, temperature, pollutant concentration, contact time for absorbent were considered. It was...