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Reduction of NO2 on ceria surfaces
Michael Nolan1, Stephen C Parker, Graeme W Watson
1School of Chemistry, University of Dublin, Trinity College, Dublin 2, Ireland.
Nitrogen dioxide (NO2) adsorption on defective cerium dioxide (CeO2) surfaces leads to surface reduction and NO2- formation. This study clarifies ceria
Area of Science:
- Materials Science
- Surface Chemistry
- Computational Chemistry
Background:
- Cerium dioxide (CeO2) is crucial in catalysis due to its oxygen storage capacity.
- Understanding ceria surface interactions with molecules is key to catalytic applications.
Purpose of the Study:
- Investigate the adsorption of nitrogen dioxide (NO2) on defective ceria surfaces.
- Elucidate the electronic and structural changes during NO2-ceria interaction.
Main Methods:
- Density Functional Theory with on-site Coulomb interactions (DFT+U) was employed.
- Analysis of defective (111), (110), and (100) ceria surfaces.
Main Results:
- NO2 adsorption induces surface reduction, reoxidizing Ce(III) to Ce(IV).
- Formation of adsorbed nitrite (NO2-) species was observed.
- Specific changes in Ce-O bond lengths and N-O bond lengthening were identified.
Conclusions:
- The study provides detailed insights into NO2 interaction with reduced ceria surfaces.
- The findings contribute to understanding ceria's role in catalytic processes involving NO2.
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