Abstract
Using first principles calculations for O vacancy diffusion on CeO2(111), we locate a surface diffusion mechanism, the two-step O vacancy exchange one, which is more favored than the most common hopping mechanism. By analyzing the results, we identify quantitatively the physical origin of why the two-step exchange mechanism is preferred.
Original language | English |
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Pages (from-to) | 6105-6107 |
Number of pages | 3 |
Journal | Chemical Communications |
Volume | 47 |
Issue number | 21 |
DOIs | |
Publication status | Published - 2011 |
Keywords
- LOW-INDEX SURFACES
- MICROSCOPIC OBSERVATIONS
- ELECTRONIC-STRUCTURE
- CERIA
- METAL
- TRANSITION
- OXIDATION
- BEHAVIOR
- ATOMS