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

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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 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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Abbreviations

\( {\text{A}}_{\text{T}} \) :

Temkin isotherm equilibrium binding constant, L g−1

\( \text{B}_{\text{T}} \) :

Constant related to heat of sorption, J mol−1

\( {\text{b}}_{\text{T}} \) :

Temkin isotherm constant

\( C_{o} \) :

Initial concentrations of the dye in solution, mg L−1

\( C_{e} \) :

Final concentrations of the dye in solution, mg L−1

D:

Crystal size

EgHOMO :

Energy of the highest occupied molecular orbital

EgLUMO :

Energy of the lowest unoccupied molecular orbital

k:

Constant (k = 0.9)

\( K_{F} \) :

Freundlich adsorption equilibrium constant, L g−1

KL :

Langmuir equilibrium constant, L mg−1

m :

Mass of the adsorbent, g

n :

Freundlich intensity factor

\( q_{e} \) :

Equilibrium adsorption capacity, mg g−1

\( q_{m} \) :

Theoretical maximum monolayer adsorption capacity, mg g−1

\( q_{t} \) :

Amount of dye adsorbed per unit mass of adsorbent, mg.g−1

R :

Universal gas constant (8.314 J mol−1.K−1)

S :

Global softness

T :

Temperature, K

V :

Solution volume in, L

β :

Full Width at Half Maximum of the peak (FWHM)

\( \eta \) :

Global chemical hardness of the concerned chemical system

θ :

Bragg angle

λ :

X-ray wavelength (1.54 Å)

\( \mu \) :

Chemical potential (i.e., negative of electrophilicity)

χ :

electronegativity

\( \omega \) :

Global electrophilicity

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Authors and Affiliations

  1. Chemical and Materials Engineering Department, King Abdulaziz University, Rabigh, 21911, Saudi Arabia

    Mohamed Helmy Abdel-Aziz & Mohamed Shafick Zoromba

  2. Chemical Engineering Department, Faculty of Engineering, Alexandria University, Alexandria, Egypt

    Mohamed Helmy Abdel-Aziz & Elsayed Zakaria El-Ashtoukhy

  3. Department of Chemical Engineering, Faculty of Engineering, Port Said University, Port Fouad, Egypt

    Mohamed Bassyouni

  4. Materials Science Program, Zewail City of Science and Technology, University of Science and Technology, October Gardens, 6th of October, Giza, 12578, Egypt

    Mohamed Bassyouni

  5. Chemistry Department, Faculty of Science, New Valley University, 72511 Al-Wadi Al-Gadid, Al-Kharga, Egypt

    Ahmed Farouk Al-Hossainy

  6. Chemistry Department, Faculty of Science, Northern Border University, Arar, 1321, Saudi Arabia

    Ahmed Farouk Al-Hossainy

  7. Faculty of Science and Arts at Al-Rass, Al-Rass 51921, Qassim University, Qassim, Saudi Arabia

    Eman M. Fawzy

  8. Chemistry Department, Faculty of Science, Aswan University, Aswan, Egypt

    Eman M. Fawzy

  9. Department of Chemical Engineering, The Egyptian Academy for Engineering and Advanced Technology, Ministry of Military Production, Cairo, Egypt

    Shereen M. S. Abdel-Hamid

  10. Chemistry Department, Faculty of Science, Port Said University, Port-Said, 42521, Egypt

    Mohamed Shafick Zoromba

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  1. Mohamed Helmy Abdel-Aziz
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Abdel-Aziz, M.H., El-Ashtoukhy, E.Z., Bassyouni, M. et al. DFT and experimental study on adsorption of dyes on activated carbon prepared from apple leaves. Carbon Lett. 31, 863–878 (2021). https://doi.org/10.1007/s42823-020-00187-1

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