Farida Khammar, Said Boukerche, Selma Djaber, Abir Boublia, Abdessalem Messabhia, Amel Gharbi and Hana Ferkous (2025) Synthesis, characterization, and photocatalytic efficiency of Mg-doped ZnO nanoparticles for basic Fuchsin dye degradation: Experimental and theoretical insights. Inorganic chemistry Communications , 176(1387-7003), 1-21, ELSEVIER
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Abstract
This study synthesized Mg-doped ZnO nanoparticles using the co-precipitation method with doping concentrations ranging from 2 % to 8 %. The structural, morphological, and optical properties of the synthesized nanoparticles were systematically characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier-transform infrared spectroscopy (FTIR), and UV–Visible spectroscopy. XRD analysis confirmed the successful incorporation of Mg2+ ions into the ZnO lattice, evidenced by lattice parameter shifts and a significant reduction in crystallite size from 30.91 nm (pure ZnO) to 18.10 nm (6 % Mg doping). SEM images showed uniform morphology with reduced particle agglomeration at optimal doping levels, while FTIR analysis identified characteristic Zn-O and Mg-O bonding vibrations, confirming structural integrity. UV–Vis spectroscopy
revealed strong absorbance in the UV region, with the band gap energy decreasing from 3.68 eV (pure ZnO) to 3.16 eV (6 % Mg doping), indicating enhanced optical properties conducive to improved photocatalytic performance. The photocatalytic activity of Mg-doped ZnO nanoparticles was evaluated by degrading Basic Fuchsin (BF) dye under UV light irradiation. The Mg-doped ZnO nanoparticles exhibited significantly enhanced photocatalytic performance compared to undoped ZnO, achieving a maximum degradation efficiency of 99.38 % at 6 % Mg doping within 100 min. Optimal photocatalytic conditions were observed at pH 6, using 0.1 g of catalyst
and an initial dye concentration of 10 ppm. These enhancements were attributed to improved electron-hole pair separation and increased generation of reactive oxygen species (ROS), facilitated by the strategic incorporation of Mg. To complement the experimental findings, Density Functional Theory (DFT) simulations were performed, integrating the Conductor-like Screening Model for Realistic Solvation (COSMO-RS), Reduced Density Gradient (RDG), and Quantum Theory of Atoms in Molecules (QTAIM). The DFT analysis revealed enhanced charge.
revealed strong absorbance in the UV region, with the band gap energy decreasing from 3.68 eV (pure ZnO) to 3.16 eV (6 % Mg doping), indicating enhanced optical properties conducive to improved photocatalytic performance. The photocatalytic activity of Mg-doped ZnO nanoparticles was evaluated by degrading Basic Fuchsin (BF) dye under UV light irradiation. The Mg-doped ZnO nanoparticles exhibited significantly enhanced photocatalytic performance compared to undoped ZnO, achieving a maximum degradation efficiency of 99.38 % at 6 % Mg doping within 100 min. Optimal photocatalytic conditions were observed at pH 6, using 0.1 g of catalyst
and an initial dye concentration of 10 ppm. These enhancements were attributed to improved electron-hole pair separation and increased generation of reactive oxygen species (ROS), facilitated by the strategic incorporation of Mg. To complement the experimental findings, Density Functional Theory (DFT) simulations were performed, integrating the Conductor-like Screening Model for Realistic Solvation (COSMO-RS), Reduced Density Gradient (RDG), and Quantum Theory of Atoms in Molecules (QTAIM). The DFT analysis revealed enhanced charge.
Information
| Item Type | Journal |
|---|---|
| Divisions |
» Laboratory sciences and technical water and environment |
| ePrint ID | 5319 |
| Date Deposited | 2025-03-15 |
| Further Information | Google Scholar |
| URI | https://univ-soukahras.dz/en/publication/article/5319 |
BibTex
@article{uniusa5319,
title={Synthesis, characterization, and photocatalytic efficiency of Mg-doped ZnO nanoparticles for basic Fuchsin dye degradation: Experimental and theoretical insights},
author={Farida Khammar, Said Boukerche, Selma Djaber, Abir Boublia, Abdessalem Messabhia, Amel Gharbi and Hana Ferkous},
journal={Inorganic chemistry Communications}
year={2025},
volume={176},
number={1387-7003},
pages={1-21},
publisher={ELSEVIER}
}
title={Synthesis, characterization, and photocatalytic efficiency of Mg-doped ZnO nanoparticles for basic Fuchsin dye degradation: Experimental and theoretical insights},
author={Farida Khammar, Said Boukerche, Selma Djaber, Abir Boublia, Abdessalem Messabhia, Amel Gharbi and Hana Ferkous},
journal={Inorganic chemistry Communications}
year={2025},
volume={176},
number={1387-7003},
pages={1-21},
publisher={ELSEVIER}
}