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<p>Using a co-precipitation technique, pure and various metals (Cu, Co, and Ni)-doped ZnO nanoparticles (NPs) were successfully produced in this work. Various characterization methods were implemented to study the produced nanoparticles and also DFT calculation performed. The XRD results showed that the synthesized doped and undoped nanoparticles were a hexagonal crystal structure of ZnO. The UV–Vis DRS analyses confirmed that the optical band gaps of the prepared NPs were varied with dopants from 2.99 to 3.20&#xa0;eV. Unlike other dopants, the PL study revealed that Ni:ZnO NPs has pronounced peak intensity. The SEM results confirmed that the prepared samples had an irregular, flower-like morphology that joins them to form big particles. The synthesized nanoparticles’ photocatalytic activities were assessed through the degradation of the cationic and anionic pollutant dyes, i.e., methylene blue (MB) and methylene red (MR) under exposure to visible light. The findings of the photodegradation revealed that the Ni-doped ZnO nanoparticles had the highest degradation efficiency for both MB 99% and MR 86.9% with multiple recyclability within 80&#xa0;min when compared to other metal-doped ZnO NPs. The DFT calculation further confirmed that the obtained electronic band gaps were consistent with the experimental findings. The adsorption energy optimization was conducted to identify efficient photocatalytic NPs. With this, the calculated adsorption energy of MB/MR onto ZnO, Co, Cu, and Ni-doped ZnO were − 0.809/0.337&#xa0;eV, − 0.816/− 0.382&#xa0;eV, − 1.006/− 0.512&#xa0;eV, and − 1.169/− 0.889&#xa0;eV, respectively. A higher degree of adsorption achieved by Ni-doped ZnO photocatalyst in both MB/MR indicates that the bond is more favorable that used to promote efficient charge transfer and redox process. Both the experimental and computational studies revealed that MB/MR can more easily adsorb onto the surface of Ni:ZnO, facilitating the photocatalytic reaction.</p>

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Tailoring photocatalytic degradation properties of ZnO nanoparticles via metal doping: insights from synthesis, characterization, and DFT calculations

  • 期刊论文

  • 发表日期：

    2025年5月31日

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  • Kassa Belachew,
  • Newayemedhin A. Tegegne,
  • Mesfin Abayneh Kebede,
  • Dinsefa Mensur Andoshe,
  • Fekadu Gashaw Hone

摘要

Using a co-precipitation technique, pure and various metals (Cu, Co, and Ni)-doped ZnO nanoparticles (NPs) were successfully produced in this work. Various characterization methods were implemented to study the produced nanoparticles and also DFT calculation performed. The XRD results showed that the synthesized doped and undoped nanoparticles were a hexagonal crystal structure of ZnO. The UV–Vis DRS analyses confirmed that the optical band gaps of the prepared NPs were varied with dopants from 2.99 to 3.20 eV. Unlike other dopants, the PL study revealed that Ni:ZnO NPs has pronounced peak intensity. The SEM results confirmed that the prepared samples had an irregular, flower-like morphology that joins them to form big particles. The synthesized nanoparticles’ photocatalytic activities were assessed through the degradation of the cationic and anionic pollutant dyes, i.e., methylene blue (MB) and methylene red (MR) under exposure to visible light. The findings of the photodegradation revealed that the Ni-doped ZnO nanoparticles had the highest degradation efficiency for both MB 99% and MR 86.9% with multiple recyclability within 80 min when compared to other metal-doped ZnO NPs. The DFT calculation further confirmed that the obtained electronic band gaps were consistent with the experimental findings. The adsorption energy optimization was conducted to identify efficient photocatalytic NPs. With this, the calculated adsorption energy of MB/MR onto ZnO, Co, Cu, and Ni-doped ZnO were − 0.809/0.337 eV, − 0.816/− 0.382 eV, − 1.006/− 0.512 eV, and − 1.169/− 0.889 eV, respectively. A higher degree of adsorption achieved by Ni-doped ZnO photocatalyst in both MB/MR indicates that the bond is more favorable that used to promote efficient charge transfer and redox process. Both the experimental and computational studies revealed that MB/MR can more easily adsorb onto the surface of Ni:ZnO, facilitating the photocatalytic reaction.