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An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
- Source :
- Molecules, Vol 26, Iss 6485, p 6485 (2021), Molecules
- Publication Year :
- 2021
- Publisher :
- MDPI AG, 2021.
-
Abstract
- Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as supports for other metals, are frequently ascribed to its strong interactions with the adsorbates and its facile redox cycle. Doping of ceria with transition metals is a common strategy to modify the characteristics and to fine-tune its reactive properties. DFT-derived chemical mechanisms are surveyed and presented in light of pertinent experimental findings. Finally, the effect of surface termination on catalysis by ceria is also highlighted.
- Subjects :
- Reaction mechanism
Materials science
catalytic applications
Rare earth
Pharmaceutical Science
chemistry.chemical_element
Organic chemistry
Nanotechnology
Crystal structure
Review
Analytical Chemistry
Catalysis
oxygen vacancies
Metal
density functional theory (DFT)
QD241-441
Transition metal
Drug Discovery
cerium oxide (CeO2)
Physical and Theoretical Chemistry
Doping
Cerium
chemistry
Chemistry (miscellaneous)
visual_art
visual_art.visual_art_medium
Molecular Medicine
surface stability
fluorite structure
Subjects
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 26
- Issue :
- 6485
- Database :
- OpenAIRE
- Journal :
- Molecules
- Accession number :
- edsair.doi.dedup.....f3368907e4b5e4288e767875180d2550