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<p>In this study, cerium oxide nanoparticles (CeO<sub>2</sub> NPs) were synthesized using <i>Bryophyllum pinnatum</i> leaf extract as a green approach. The as synthesized CeO<sub>2</sub> NPs were analyzed using a variety of advanced instrumental techniques, such as UV–Vis spectroscopy, X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS), which confirmed the presence of Ce and O elements with specific binding energies of Ce 3d between 885 and 910&#xa0;eV, and O1s at 536&#xa0;eV. The UV–Vis spectra revealed a bandgap of 2.75&#xa0;eV, while XRD analysis confirmed the crystalline nature of the nanoparticles with an average crystallite size of 8&#xa0;nm. SEM images showed a spherical morphology, and EDS analysis verified the correct stoichiometric ratio of Ce and O, with no impurities detected. HR-TEM images further demonstrated uniform size and morphology of the nanoparticles with a size of 8–10&#xa0;nm. Additionally, the gas-sensing performance of the CeO<sub>2</sub> NPs was evaluated for carbon monoxide (CO) detection, with a response at 150&#xa0;°C to a 50-ppm concentration of CO. A theoretical study was done by first-principles calculation based on density functional theory (DFT) with fluorite-type cubic CeO<sub>2</sub>. The first principal calculations reveal that the energy band gap 3.11&#xa0;eV value is in good agreement with the experimental data. The total density of state (TDOS) of CeO<sub>2</sub> shows that all possible orbitals of Ce and O are contributing, and orbital representation leads to band structure. This study underscores the potential applications of environmentally synthesized CeO<sub>2</sub> NPs in gas sensing technologies.</p> Graphical Abstract <p></p>

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Biofabrication of CeO2 nanostructure using Bryophyllum pinnatum leaf extract for CO gas detection and DFT studies

  • 期刊论文

  • 发表日期：

    2025年7月15日

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  • Swapnali S. Kadam,
  • Abhinay S. Mandawade,
  • Krushna R. Zoting,
  • Ganesh E. Patil,
  • Om G. Jadhav,
  • Mahendra S. Shinde,
  • Haribhau M. Gholap

摘要

In this study, cerium oxide nanoparticles (CeO2 NPs) were synthesized using Bryophyllum pinnatum leaf extract as a green approach. The as synthesized CeO2 NPs were analyzed using a variety of advanced instrumental techniques, such as UV–Vis spectroscopy, X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS), which confirmed the presence of Ce and O elements with specific binding energies of Ce 3d between 885 and 910 eV, and O1s at 536 eV. The UV–Vis spectra revealed a bandgap of 2.75 eV, while XRD analysis confirmed the crystalline nature of the nanoparticles with an average crystallite size of 8 nm. SEM images showed a spherical morphology, and EDS analysis verified the correct stoichiometric ratio of Ce and O, with no impurities detected. HR-TEM images further demonstrated uniform size and morphology of the nanoparticles with a size of 8–10 nm. Additionally, the gas-sensing performance of the CeO2 NPs was evaluated for carbon monoxide (CO) detection, with a response at 150 °C to a 50-ppm concentration of CO. A theoretical study was done by first-principles calculation based on density functional theory (DFT) with fluorite-type cubic CeO2. The first principal calculations reveal that the energy band gap 3.11 eV value is in good agreement with the experimental data. The total density of state (TDOS) of CeO2 shows that all possible orbitals of Ce and O are contributing, and orbital representation leads to band structure. This study underscores the potential applications of environmentally synthesized CeO2 NPs in gas sensing technologies.

Graphical Abstract