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Catalytic Scavenging of Plant Reactive Oxygen Species In Vivo by Anionic Cerium Oxide Nanoparticles
Published on: August 26, 2018
Density functional studies of model cerium oxide nanoparticles.
Christoph Loschen1, Annapaola Migani, Stefan T Bromley
1Departament de Química Física and Institut de Química Teórica i Computacional (IQTCUB), Universitat de Barcelona, Barcelona, Spain.
Physical Chemistry Chemical Physics : PCCP
|October 29, 2008
Summary
This study reveals that oxygen vacancies significantly alter ceria nanoparticle structures, with formation energy correlating to cerium coordination. Reduced cerium ions prefer lower coordination sites, impacting nanoparticle stability.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- Ceria nanoparticles (CeO2-x) are crucial in catalysis, with properties influenced by oxygen vacancies and Ce3+ reduction.
- Understanding these effects at the nanoscale is vital for optimizing ceria-based applications.
Purpose of the Study:
- To investigate the energetic and structural impact of oxygen vacancy formation in ceria nanoparticles (CeO2-x) using computational methods.
- To explore the relationship between nanoparticle size, shape, and the stability of reduced cerium species.
Main Methods:
- Density Functional Theory with an on-site Coulomb interaction (DFT+U) was employed for electronic structure calculations.
- Simulations covered twelve model ceria nanoparticles (n ≤ 85, diameter ≤ 2 nm) of cuboctahedral and octahedral geometries.
- Global optimization using interatomic potentials identified low-energy isomers for a representative nanoparticle.
Main Results:
- Oxygen vacancy formation significantly affects nanoparticle interatomic distances, more so than in bulk or extended surfaces.
- Formation energies of non-stoichiometric ceria nanoparticles scale linearly with the average coordination number of Ce atoms.
- Octahedral ceria nanoparticles exhibit enhanced stability at smaller sizes, with Ce cations favoring reduced states at lower coordination sites.
Conclusions:
- The study provides insights into the defect chemistry and structural stability of ceria nanoparticles.
- Findings highlight the importance of Ce3+ reduction and oxygen vacancy formation in tuning ceria nanoparticle properties for potential applications.
