مطالعه نظری رفتار دینامیکی و الکترونی نانولوله‌های کربنی تک‌دیواره برای حذف ماده رنگزای 4-(فنیل دی آزنیل) آنیلین از محیط‌های آبی

نوع مقاله : مقاله پژوهشی

نویسندگان

1 گروه شیمی، واحد ورامین-پیشوا، دانشگاه آزاد اسلامی، ورامین، ایران

2 گروه شیمی، واحد اسلامشهر، دانشگاه آزاد اسلامی، اسلامشهر، ایران

3 گروه مهندسی شیمی، واحد ورامین-پیشوا، دانشگاه آزاد اسلامی، ورامین، ایران

چکیده

در این تحقیق اثرات نامستقرشدن الکترونی بر روی خواص ساختاری، الکترونی و میزان واکنش‌پذیری ماده رنگزای 4-(فنیل دی آزنیل) آنیلین در حضور نانولوله‌های کربنی تک‌دیواره زیگزاگ (5.0) با استفاده از محاسبات مکانیک کوانتومی تئوری تابع چگالی الکترون، مورد مطالعه قرار گرفت. محاسبات توابع ترمودینامیکی و فرکانس‌های ارتعاشی در فاز گازی و حلال انجام شد. تعیین رفتار دینامیکی و الکترونی نانولوله‌های کربنی در واکنش با ماده رنگزای زرد آنیلین، از طریق تحلیل فرکانس‌های ارتعاشی، مشخصه‌های ساختاری و انرژی حلال‌پوشی، میزان هدایت الکتریکی، انرژی‌های الکترونی و انرژی جذب در طی واکنش صورت گرفت. نتایج نشان داد که واکنش جذب ماده رنگزای آزو بر سطح نانولوله کربنی در فاز گازی و حلال از نظر انرژی مطلوب می‌باشد. انرژی جذب برای ساختار بهینه ماده رنگزای آزو- نانولوله کربنی در فاز گازی 3.922 - کیلوکالری بر مول و در فاز حلال 4.612- کیلوکالری بر مول، نشان داد که واکنش جذب فیزیکی است.

کلیدواژه‌ها

موضوعات

عنوان مقاله [English]

Theoretical Study of the Dynamic and Electronic Behavior of Single-Wall Carbon Nanotubes for Removal of 4-(Phenyldiazenyl) Aniline Dye from Aqueous Mediums

نویسندگان [English]

  • F. Azarakhshi 1
  • M. Khaleghian 2
  • Sh. Shahsavari 3
1 Department of Chemistry, Varamin-Pishva Branch, IAU, Varamin, Iran
2 Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran
3 Department of Chemical engineering, Varamin-Pishva Branch, IAU, Varamin, Iran
چکیده [English]

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. 

کلیدواژه‌ها [English]

  • Azo dye
  • Adsorption energy
  • Conductivity
  • Carbon nanotubes
  • Density functional theory

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