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DFT and experimental study on adsorption of dyes on activated carbon prepared from apple leaves
Abdel-Aziz Mohamed Helmy,El-Ashtoukhy Elsayed Zakaria,Bassyouni Mohamed,Al-Hossainy Ahmed Farouk,Fawzy Eman M.,Abdel-Hamid Shereen M. S.,Zoromba Mohamed Shafick 한국탄소학회 2021 Carbon Letters Vol.31 No.5
This work reports utilization of apple leaves as a source of activated carbon. Activated carbon from apple leaves is prepared by two diferent 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 efciency was 65.1%, 96% and 99% for AC1, AC2, and AC3, respectively under the infuence of diferent 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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Alaa Attar,Rima D. Alharthy,Mohammed Zwawi,Mohammed Algarni,Faisal Albatati,Mohamed Bassyouni,Mohamed Helmy Abdel-Aziz,Mohamed Shafick Zoromba,A.F. Al-Hossainy 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.109 No.-
A novel ZrO2-(aniline (AN) and p-nitroaniline (PNAn)) copolymer hybrid nanocomposite [An + PNAn/ZrO2]NC as a powder was synthesized and prepared as a thin film using the Sol-Gel spin coating tool. Optical energy bandgaps calculated by Tauc’s equation are 2.307 eV and 1.711 eV for the[An + PNAn]BD as a blend and [An + PNAn/ZrO2]NC films, respectively. Whereas the bandgaps calculatedby DFT (DMol3) are 2.396 eV and 1.696 eV for the [An + PNAn]BD and [An + PNAn/ZrO2]NC films, respectively. The blend and hybrid nanocomposite films exhibit non-ohmic current-voltage (I–V) behavior. Atlow temperatures, the conduction mechanism in [An + PNAn]BD is Schottky emission, but the Poole–Frenkel effect is prominent in ZrO2-doped films at high temperatures. The simulated values for the opticalproperties produced by CATSTEP in DFT are in good agreement with the experimental results. The photovoltaicbehavior of the solar cell was investigated. The fill factor ranged from 18.59 to 51.82 %, and thepower conversion efficiency ranged from 4.275 to 7.125 % at illumination intensities of 60 and 240 mW/cm2, respectively. The computed negative values of EHOMO and ELUMO energies revealed the product stabilityas isolated molecules matrix. The values of the optical energy gap indicate that the products are insemiconductors range.
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