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

Role of oxygen vacancies in the surface evolution of H at CeO2(111): a charge modification effect.

Diffusion processes and reactions of H at stoichiometric and reduced CeO2(111) surfaces have been studied by using density functional theory calculations corrected by on-site Coulomb interactions (DFT + U). Oxygen vacancies on the surface are determined to be able to significantly affect the behavior of H by modifying the charge of surface lattice O through the occurrence of Ce(3+). It has been...

Imaging the atomic surface structures of CeO2 nanoparticles.

Atomic surface structures of CeO2 nanoparticles are under debate owing to the lack of clear experimental determination of the oxygen atom positions. In this study, with oxygen atoms clearly observed using aberration-corrected high-resolution electron microscopy, we determined the atomic structures of the (100), (110), and (111) surfaces of CeO2 nanocubes. The predominantly exposed (100) surface...

LOW-ENERGY-ION ENHANCED DIFFUSION AT THE SURFACE OF METALS

Radiation enhanced diffusion at the surface of metals has been observed and studied for low-energy nitrogen ions at the surface of copper. The displacement of the target atoms during irradiation creates vacancies and other defects near the surface, thus enhancing the diffusion of implanted materials toward the surface and also into the solid. The mechanism has been studied here by a specia...

Oxygen Vacancies versus Fluorine at the CeO2 (111) surface: A Case of Mistaken Identity?

CHx adsorption (x 1⁄4 1–4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation

We present an ab initio investigation of the interaction betweenmethane, its dehydrogenated forms and the cerium oxide surface. In particular, the stoichiometric CeO2(111) surface and the one with oxygen vacancies are considered. We study the geometries, energetics and electronic structures of various configurations of these molecules adsorbed on the surface in vacuum, and we extend the analysi...