Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramics
Abstract A comprehensive comparative study was conducted on synthesized (CS) and commercially procured (CP) cerium oxide (CeO₂) samples, and evaluating their computational, structural, microstructural, biocompatibility, and electrical properties. First-principles computational studies revealed that...
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Nature Portfolio
2025-06-01
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| author | Raj Kumar Vipin Kumar Gupta Mohit Khosya Sangeeta Singh Upendra Kumar |
| author_facet | Raj Kumar Vipin Kumar Gupta Mohit Khosya Sangeeta Singh Upendra Kumar |
| author_sort | Raj Kumar |
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| description | Abstract A comprehensive comparative study was conducted on synthesized (CS) and commercially procured (CP) cerium oxide (CeO₂) samples, and evaluating their computational, structural, microstructural, biocompatibility, and electrical properties. First-principles computational studies revealed that CS exhibited greater volume optimization than CP, although both samples demonstrated a band gap of 2.4–2.5 eV, consistent with the semiconducting nature of CeO₂. The density of states analysis indicated a strong hybridization between Ce-4f and O-2p orbitals, with CS, displaying enhanced electronic density near the Fermi level. X-ray diffraction studies followed by Rietveld refinement confirmed the fluorite structure. Microstructural analysis showed dense, agglomerated morphologies in both samples. However, CS exhibited a higher oxygen content than CP, implying variation in defect concentrations. FTIR confirmed phase purity with characteristic Ce–O vibrations at 435 and 1631 cm¹, while Raman spectroscopy supported this by revealing the F₂g mode (~ 465 cm¹) typical of fluorite-structured CeO₂. Electrical impedance spectroscopy revealed higher ionic conductivity in CS, with a lower grain boundary blocking factor (αgb = 0.42) compared to CP (αgb = 0.62), likely due to differences in defect density and microstructure. Biocompatibility tests showed that CeO₂-300 (CS) had the highest inhibitory efficacy (IC₅₀ ≈ 65.94 µg/ml), followed by CeO₂-800 (≈ 74.1 µg/ml) and CeO₂-Pure (CP) (≈ 86.88 µg/ml), indicating the influence of synthesis on biological response. These results highlight the critical impact of synthesis methods on the biocompatibility and electrical performance of CeO₂ materials useful as solid electrolyte in IT-SOFCs application. |
| format | Article |
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| spelling | doaj-art-f9805dacd322482eb27eba8aaeff55b22025-08-20T02:05:40ZengNature PortfolioScientific Reports2045-23222025-06-0115112410.1038/s41598-025-04843-2Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramicsRaj Kumar0Vipin Kumar Gupta1Mohit Khosya2Sangeeta Singh3Upendra Kumar4Advanced Functional Materials Laboratory, Department of Applied Sciences, Indian Institute of Information Technology AllahabadAdvanced Functional Materials Laboratory, Department of Applied Sciences, Indian Institute of Information Technology AllahabadDepartment of Physics, Indian Institute of Technology DelhiAdvanced Functional Materials Laboratory, Department of Applied Sciences, Indian Institute of Information Technology AllahabadAdvanced Functional Materials Laboratory, Department of Applied Sciences, Indian Institute of Information Technology AllahabadAbstract A comprehensive comparative study was conducted on synthesized (CS) and commercially procured (CP) cerium oxide (CeO₂) samples, and evaluating their computational, structural, microstructural, biocompatibility, and electrical properties. First-principles computational studies revealed that CS exhibited greater volume optimization than CP, although both samples demonstrated a band gap of 2.4–2.5 eV, consistent with the semiconducting nature of CeO₂. The density of states analysis indicated a strong hybridization between Ce-4f and O-2p orbitals, with CS, displaying enhanced electronic density near the Fermi level. X-ray diffraction studies followed by Rietveld refinement confirmed the fluorite structure. Microstructural analysis showed dense, agglomerated morphologies in both samples. However, CS exhibited a higher oxygen content than CP, implying variation in defect concentrations. FTIR confirmed phase purity with characteristic Ce–O vibrations at 435 and 1631 cm¹, while Raman spectroscopy supported this by revealing the F₂g mode (~ 465 cm¹) typical of fluorite-structured CeO₂. Electrical impedance spectroscopy revealed higher ionic conductivity in CS, with a lower grain boundary blocking factor (αgb = 0.42) compared to CP (αgb = 0.62), likely due to differences in defect density and microstructure. Biocompatibility tests showed that CeO₂-300 (CS) had the highest inhibitory efficacy (IC₅₀ ≈ 65.94 µg/ml), followed by CeO₂-800 (≈ 74.1 µg/ml) and CeO₂-Pure (CP) (≈ 86.88 µg/ml), indicating the influence of synthesis on biological response. These results highlight the critical impact of synthesis methods on the biocompatibility and electrical performance of CeO₂ materials useful as solid electrolyte in IT-SOFCs application.https://doi.org/10.1038/s41598-025-04843-2Fluorite ceramicsDFTElectron densityAC conductivityImpedance spectroscopyBiocompatible |
| spellingShingle | Raj Kumar Vipin Kumar Gupta Mohit Khosya Sangeeta Singh Upendra Kumar Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramics Scientific Reports Fluorite ceramics DFT Electron density AC conductivity Impedance spectroscopy Biocompatible |
| title | Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramics |
| title_full | Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramics |
| title_fullStr | Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramics |
| title_full_unstemmed | Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramics |
| title_short | Comparative computational and experimental insights into the structural, electrical, and biological properties of CeO2 fluorite ceramics |
| title_sort | comparative computational and experimental insights into the structural electrical and biological properties of ceo2 fluorite ceramics |
| topic | Fluorite ceramics DFT Electron density AC conductivity Impedance spectroscopy Biocompatible |
| url | https://doi.org/10.1038/s41598-025-04843-2 |
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