Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism

Chem Commun (Camb). 2011 Jun 7;47(21):6105-7. doi: 10.1039/c1cc11226k. Epub 2011 Apr 26.

Abstract

Using first principles calculations for O vacancy diffusion on CeO(2)(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.