文献类型：期刊文献

英文题名：A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO₂: Electrostatic Interaction and Structural Relaxation

作者：Wang, Hai-Feng[1,2];Gong, Xue-Qing[1];Guo, Yang-Long[1];Guo, Yun[1];Lu, Guan Zhong[1];Hu, P.[2]

机构：[1]E China Univ Sci & Technol, Res Inst Ind Catalysis, Labs Adv Mat, Shanghai 200237, Peoples R China;[2]Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland

年份：2009

卷号：113

期号：23

起止页码：10229

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000266679500037)】；

基金：This work is financially supported by the National Basic Research Program (2004CB719500), International Science and Technology Cooperation Program (2006DFA42740), the 111 Project (B08021), and National Natural Science Foundation (20703017, 20601008) of China. H.-F.W. also gratefully thanks the China Scholarship Council for a Joint Ph.D. studentship with QUB.

语种：英文

摘要：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.