Jump to main content
Jump to site search

Issue 5, 2015
Previous Article Next Article

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

Author affiliations

Abstract

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 Ce3+. It has been found that, at the reduced CeO2(111) surface, the adsorption strength of H as well as the H coupling barrier can be dramatically reduced compared to those at the stoichiometric surface, while H2O formation barrier is not significantly affected. Moreover, the diffusion of H at the reduced surface or into the bulk can occur more readily than that at stoichiometric CeO2(111).

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

Back to tab navigation

Supplementary files

Article information


Submitted
20 Oct 2014
Accepted
12 Dec 2014
First published
17 Dec 2014

Phys. Chem. Chem. Phys., 2015,17, 3544-3549
Article type
Paper
Author version available

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

X. Wu, X. Gong and G. Lu, Phys. Chem. Chem. Phys., 2015, 17, 3544
DOI: 10.1039/C4CP04766D

Social activity

Search articles by author

Spotlight

Advertisements