DFT and experimental study on adsorption of dyes on activated carbon prepared from apple leaves
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Carbon Letters https://doi.org/10.1007/s42823-020-00187-1
ORIGINAL ARTICLE
DFT and experimental study on adsorption of dyes on activated carbon prepared from apple leaves Mohamed Helmy Abdel‑Aziz1,2 · Elsayed Zakaria El‑Ashtoukhy2 · Mohamed Bassyouni3,4 · Ahmed Farouk Al‑Hossainy5,6 · Eman M. Fawzy7,8 · Shereen M. S. Abdel‑Hamid9 · Mohamed Shafick Zoromba1,10 Received: 30 March 2020 / Revised: 25 July 2020 / Accepted: 7 September 2020 © Korean Carbon Society 2020
Abstract This work reports utilization of apple leaves as a source of activated carbon. Activated carbon from apple leaves is prepared by two different methods, thermal activation where AC1 is obtained and chemical activation using H3PO4 and Z nCl2 where AC2 and AC3 are obtained, respectively. XRD analysis revealed that all types of prepared ACs have a semi-crystalline nature with a mean crystallite size of 13, 21.02, and 39.47 nm for AC1, AC2, and AC3, respectively. To identify the most suitable desorption temperature, the exothermic behavior was discovered for the three types of ACs by DSC. The exothermic onset temperatures are 340 °C, 200 °C, 400 °C, or AC1, AC2, and AC3, respectively. The point of zero charge for the three types of ACs is 8.6, 7.3, and 2.5 for AC1, AC2, and AC3, respectively. The BET surface area analysis data demonstrated that mesoporous structure was developed in AC1 and AC2, while a microporous structure was developed in AC3. Quantum chemical calculations for ACs is carried out using Density Functional Theory (DFT). Application of the prepared ACs in adsorption of basic dye C.I. base blue 47 is studied. The maximum removal efficiency was 65.1%, 96% and 99% for AC1, AC2, and AC3, respectively under the influence of different operating aspects. Adsorption data are modeled by Langmuir, Freundlich, and Temkin isotherms. The data revealed that adsorption of basic dye C.I. base blue 47 on AC1 follows Langmuir isotherm and adsorption on AC2 and AC3 follows Freundlich isotherm. Keywords Activated carbon · Apple leaves · Adsorption · BET · DFT · Basic dye List of symbols AT Temkin isotherm equilibrium binding constant, L g−1 BT Constant related to heat of sorption, J mol−1 bT Temkin isotherm constant
Co Initial concentrations of the dye in solution, mg L−1 Ce Final concentrations of the dye in solution, mg L−1 D Crystal size
* Mohamed Helmy Abdel‑Aziz [email protected]; [email protected]; [email protected]
6
Chemistry Department, Faculty of Science, Northern Border University, Arar 1321, Saudi Arabia
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Faculty of Science and Arts at Al‑Rass, Al‑Rass 51921, Qassim University, Qassim, Saudi Arabia
1
Chemical and Materials Engineering Department, King Abdulaziz University, Rabigh 21911, Saudi Arabia
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Chemical Engineering Department, Faculty of Engineering, Alexandria University, Alexandria, Egypt
Chemistry Department, Faculty of Science, Aswan University, Aswan, Egypt
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Department of Chemical Engineering, The Egyptian Academy for Engineering and Advanced Technology, Ministry of Military Produ
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