Oxygen-Vacancy Dynamics and Entanglement with Polaron Hopping at the Reduced CeO2(111) Surface
文献类型：期刊论文
| 作者 | Zhang, DW; Han, ZK; Murgida, GE; Ganduglia-Pirovano, MV; Gao, Y |
| 刊名 | PHYSICAL REVIEW LETTERS
 |
| 出版日期 | 2019 |
| 卷号 | 122期号:9页码:— |
| 关键词 | TOTAL-ENERGY CALCULATIONS MICROSCOPIC OBSERVATIONS ELECTRON LOCALIZATION CERIA TRANSPORT OXIDE NANOPARTICLES CATALYSIS OXIDATION BEHAVIOR |
| ISSN号 | 0031-9007 |
| DOI | 10.1103/PhysRevLett.122.096101 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The migration of oxygen vacancies (V-O) in ceria-based systems is crucial to their functionality in applications. Yet, although the V-O's structure and the distribution of the Ce3+ polarons at the CeO2(111) surface has received extensive attention, the dynamic behaviors of V-O's and polarons are not fully understood. By combining density functional theory calculations and ab initio molecular dynamics simulations, we show that the movements of V-O's and polarons exhibit very distinct entanglement characteristics within a temperature range of 300-900 K, and that the positions of the Ce3+ polarons play a key role in the V-O migration. Long-distance vacancy migration occurs at moderate temperatures when the "suitable" Ce3+ distribution remains long enough to promote oxygen migration. This study provides microscopic insight into the interplay between the electronic and ionic charge transport in ceria that will be beneficial for the rational design of conductive ceria-based materials. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/31749]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.CNEA, GIyA, Ctr Atom Constituyentes, Buenos Aires, DF, Argentina; 2.Consejo Nacl Invest Cient & Tecn, C1033AAJ, Buenos Aires, DF, Argentina; 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China; 4.Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China; 5.CSIC, Inst Catalisis & Petr Quim, Madrid 28049, Spain; 6.Chinese Acad Sci, Shanghai Adv Res Inst, Shanghai 201210, Peoples R China 7.Univ Chinese Acad Sci, Beijing 100049, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Zhang, DW,Han, ZK,Murgida, GE,et al. Oxygen-Vacancy Dynamics and Entanglement with Polaron Hopping at the Reduced CeO2(111) Surface[J]. PHYSICAL REVIEW LETTERS,2019,122(9):—. |
| APA | Zhang, DW,Han, ZK,Murgida, GE,Ganduglia-Pirovano, MV,&Gao, Y.(2019).Oxygen-Vacancy Dynamics and Entanglement with Polaron Hopping at the Reduced CeO2(111) Surface.PHYSICAL REVIEW LETTERS,122(9),—. |
| MLA | Zhang, DW,et al."Oxygen-Vacancy Dynamics and Entanglement with Polaron Hopping at the Reduced CeO2(111) Surface".PHYSICAL REVIEW LETTERS 122.9(2019):—. |
入库方式： OAI收割
来源：上海应用物理研究所
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