| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5423009 | Surface Science | 2011 | 10 Pages |
Abstract
⺠The water/Zr-doped ceria interaction is investigated by using the DFT+U method. ⺠Zr-doping enhances the interaction of water with the unreduced CeO2(111). ⺠Zr-doping reduces the tendency of water dissociation on the reduced ceria. ⺠Although the O* fills the vacancy site when a water molecule dissociates on the Ce0.75Zr0.25O2-x(111), it does not oxidize the surface.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Zongxian Yang, Qinggao Wang, Shuyi Wei,