Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 113, Issue 23, Pages 10229-10232Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp900942a
Keywords
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Funding
- National Basic Research Program [2004CB719500]
- International Science and Technology Cooperation Program [2006DFA42740]
- 111 Project [B08021]
- National Natural Science Foundation of China [20703017, 20601008]
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Using density functional theory with the inclusion of on-site Coulomb Correction, the O vacancy formation energies of CexZr1-xO2 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% ZrO2 usually exhibit the best oxygen storage capacity, can be explained. Some implications of the new interpretation are also discussed.
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