Theoretical Study of the Dynamic and Electronic Behavior of Single-Wall Carbon Nanotubes for Removal of 4-(Phenyldiazenyl) Aniline Dye from Aqueous Mediums
In this study the impacts of the electron delocalization on the structural and electronic properties and reactivity of 4-(Phenyldiazenyl) aniline in the reaction with (5, 0) zigzag open-end single wall carbon nanotubes (SWCNTs) was studied based on the Density Functional Theory (DFT) calculations. Calculation of the thermodynamic functions and the vibrational frequency in the gas and solvent phase was carried out. In order to determinate the dynamic and electron behavior of carbon nanotubes in reaction with yellow aniline, structural parameters and solvent energy of the reaction compounds and the total electronic energy, adsorption energies (EAd) were calculated. The results show that the reaction of adsorption of azo color on the surface of carbon nanotubes in the gas phase and solvent in terms of energy is desirable. The adsorption energy for the optimized structure of azo dye-CNT was calculated -3.953 and -4.612 (kcal/mol) in the gas and aqueous phase respectively, and results showed that the physical adsorption reaction was occurred.
Journal of Color Science and Technology, Volume:13 Issue: 3, 2019
223 - 240
- حق عضویت دریافتی صرف حمایت از نشریات عضو و نگهداری، تکمیل و توسعه مگیران میشود.