Academic Journal
Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis
| العنوان: | Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis |
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| المؤلفون: | Scavini, Marco, Bertolotti, Federica, Mlloja, Jonadri, Umbri, Filippo, Bosc, Anna, Cappelli, Serena, Checchia, Stefano, Oliva, Cesare, Fumagalli, Patrizia, Ceresoli, Davide, Longhi, Mariangela, Guagliardi, Antonietta, Coduri, Mauro |
| المساهمون: | M. Scavini, F. Bertolotti, J. Mlloja, F. Umbri, A. Bosc, S. Cappelli, S. Checchia, C. Oliva, P. Fumagalli, D. Ceresoli, M. Longhi, A. Guagliardi, M. Coduri |
| بيانات النشر: | MDPI |
| سنة النشر: | 2022 |
| المجموعة: | The University of Milan: Archivio Istituzionale della Ricerca (AIR) |
| مصطلحات موضوعية: | Debye Scattering Equation, ESR, Pair Distribution Function, Raman spectroscopy, atomistic simulation, ceria nanoparticle, total scattering, Settore CHIM/02 - Chimica Fisica, Settore CHIM/03 - Chimica Generale e Inorganica, Settore FIS/01 - Fisica Sperimentale |
| الوصف: | We present a combined real and reciprocal space structural and microstructural characterization of CeO2 nanoparticles (NPs) exhibiting different crystallite sizes; similar to 3 nm CeO2 NPs were produced by an inverse micellae wet synthetic path and then annealed at different temperatures. X-ray total scattering data were analyzed by combining real-space-based Pair Distribution Function analysis and the reciprocal-space-based Debye Scattering Equation method with atomistic models. Subtle atomic-scale relaxations occur at the nanocrystal surface. The structural analysis was corroborated by ab initio DFT and force field calculations; micro-Raman and electron spin resonance added important insights to the NPs' defective structure. The combination of the above techniques suggests a core-shell like structure of ultrasmall NPs. These exhibit an expanded outer shell having a defective fluorite structure, while the inner shell is similar to the bulk structure. The presence of partially reduced O-2(-delta) species testifies to the high surface activity of the NPs. On increasing the annealing temperature, the particle dimensions increase, limiting disorder as a consequence of the progressive surface-to-volume ratio reduction. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/pmid/36234513; info:eu-repo/semantics/altIdentifier/wos/WOS:000867897900001; volume:12; issue:19; firstpage:1; lastpage:25; numberofpages:25; journal:NANOMATERIALS; https://hdl.handle.net/2434/945282; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85139964568 |
| DOI: | 10.3390/nano12193385 |
| الاتاحة: | https://hdl.handle.net/2434/945282 https://doi.org/10.3390/nano12193385 |
| Rights: | info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsbas.D5B09D0C |
| قاعدة البيانات: | BASE |
| DOI: | 10.3390/nano12193385 |
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