A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO(2): Electrostatic Interaction and Structural Relaxation

作者：Wang Hai Feng; Gong Xue Qing; Guo Yang Long; Guo Yun; Lu Guan Zhong^*; Hu P

来源：Journal of Physical Chemistry C, 2009, 113(23): 10229-10232.

DOI：10.1021/jp900942a

Using density functional theory with the inclusion of on-site Coulomb Correction, the O vacancy formation energies of Ce(x)Zr(1-x)O(2) solid solutions with a series of Ce/Zr ratios are calculated, and a model to understand the results is proposed. It consists of electrostatic and structural relaxation terms, and the latter is found to play a vital role in affecting the O vacancy formation energies. Using this model, several long-standing questions in the field, such as why ceria with 50% ZrO(2) usually exhibit the best oxygen storage capacity, can be explained. Some implications of the new interpretation are also discussed.

• 出版日期2009-6-11