<p>This study explores the potential of Ce-ZnO nanospheres for degrading organic pollutants in water, focusing on enhancing photocatalytic efficiency (PE) through cerium (Ce) doping. X-ray diffraction (XRD) confirmed the wurtzite-hexagonal ZnO phase with minor CeO<sub>2</sub> peaks, indicating successful doping. Increasing Ce concentration reduced diffraction peak intensity. The nanoparticles were spherical (~65&#xa0;nm), with an average crystallite size of 71&#xa0;nm. Ultraviolet–visible spectroscopy revealed a 0.25&#xa0;eV bandgap reduction in doped ZnO, enhancing visible light absorption. Fourier transform infrared (FTIR) spectroscopy showed a slight shift in the Zn–O band, with no detectable cerium-related bonds. Among the samples, 3% Ce:ZnO exhibited the highest photocatalytic activity. Density functional theory (DFT) calculations supported the experimental results, confirming Ce doping as an effective approach for improving ZnO photocatalytic performance in environmental applications.</p> Graphical Abstract <p></p>

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First-Principles and Experimental Study of Ce-ZnO Nanospheres: Toward Environmental Remediation

  • Mushahid Hussain,
  • Yadullah Baqir,
  • Wei-Chun Lin,
  • Azeem Ghulam Nabi,
  • Ather Hassan

摘要

This study explores the potential of Ce-ZnO nanospheres for degrading organic pollutants in water, focusing on enhancing photocatalytic efficiency (PE) through cerium (Ce) doping. X-ray diffraction (XRD) confirmed the wurtzite-hexagonal ZnO phase with minor CeO2 peaks, indicating successful doping. Increasing Ce concentration reduced diffraction peak intensity. The nanoparticles were spherical (~65 nm), with an average crystallite size of 71 nm. Ultraviolet–visible spectroscopy revealed a 0.25 eV bandgap reduction in doped ZnO, enhancing visible light absorption. Fourier transform infrared (FTIR) spectroscopy showed a slight shift in the Zn–O band, with no detectable cerium-related bonds. Among the samples, 3% Ce:ZnO exhibited the highest photocatalytic activity. Density functional theory (DFT) calculations supported the experimental results, confirming Ce doping as an effective approach for improving ZnO photocatalytic performance in environmental applications.

Graphical Abstract