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

Xin Ping Wu, Xue Qing Gong, Guanzhong Lu

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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).

Original languageEnglish (US)
Pages (from-to)3544-3549
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume17
Issue number5
DOIs
StatePublished - Feb 7 2015

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