CeO2 and related materials find applications with extraordinary performance in many important processes such as crude oil refining, production of hydrogen and vehicle emission control. The specific electronic configuration of Ce is widely believed to be key to its unique properties, though detailed understanding is still lacking. By using Density Functional Theory calculations corrected by on-site coulomb interaction, we have studied physico-chemical properties of low-index CeO2 surfaces. The processes of O vacancy formation as well as Au clusters adsorption were systematically investigated. In addition, the chemical processes such as CO oxidation and NO reduction were also calculated. It was determined that localized electrons readily occur on reduced CeO2 surfaces with multi-configurations as the result of structural relaxation. It has also been found that electron localization at the characteristic 4f orbital of Ce, directly determined by subtle structural relaxation, can give rise to a unique scenario of the various reaction coordinates.

DFT+U modeling of rare earth CeO<sub>2</sub> for catalysis and energy production

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

DFT+U modeling of rare earth CeO2 for catalysis and energy production

DFT+U modeling of rare earth CeO₂ for catalysis and energy production