DFT and experimental study on adsorption of dyes on activated carbon prepared from apple leaves

서지정보

ㆍ발행기관 : 한국탄소학회 ㆍ수록지정보 : Carbon letters / 31권 / 5호
ㆍ저자명 : Mohamed Helmy Abdel‑Aziz, Elsayed Zakaria El‑Ashtoukhy, Mohamed Bassyouni, Ahmed Farouk Al‑Hossainy, Eman M. Fawzy, Shereen M. S. Abdel‑Hami, Mohamed Shafick Zoromba

목차

Abstract
1 Introduction
2 Experimental part
2.1 Materials
2.2 Activated carbon preparation
2.3 Sample characterization
3 Results and discussion
3.1 XRD analysis
3.2 FT-IR spectroscopy
3.3 Differential scanning calorimetry analysis (DSC)
3.4 BET surface area analysis
3.5 Point of zero charge
3.6 Density functional theory (DFT)
3.7 Adsorption study
4 Conclusion
References

영어 초록

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 ZnCl2 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.

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