| Exploring microstructures of metal-doped oxides via simulated Raman spectrum | |
| Liu, Le; Xu, Yuxing; Su, Junchao; Wei, Jiangtao; Liu, Xingchen; Peng Q(彭庆); Chang, Jie; Teng, Botao | |
| Corresponding Author | Peng, Qing([email protected]) ; Chang, Jie([email protected]) ; Teng, Botao([email protected]) |
| Source Publication | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 2024-11-05 | |
| Volume | 320Pages:5 |
| ISSN | 1386-1425 |
| Abstract | Solid solution of metal-doped oxide has been widely used in material industry and catalysis process. Its performance is highly correlated with the distribution of doped ions. Due to the complex distribution of doped ions in solid solution and its variation with temperatures, to obtain the microstructures of metal-doped ions in solid solution remains a substantial challenge. Taken Ce1-xZrxO2 as a model, the global structure searching, structures proportion with temperature determined by Boltzmann distribution, and the weighted simulation Raman spectra were integrated to explore the microstructures of metal-doped solid solution oxides. It was further verified by application into rutile and anatase TiO2 mixture, indicating that the present method is feasible to deduce the microstructure of metal composite oxides. We anticipate that it provides a powerful solution to explore microstructures of solid solution and complex metal oxides. |
| Keyword | Metal-doped oxide Global structure searching Boltzmann distribution Simulated Raman spectrum Ce1-xZrxO2 Microstructure |
| DOI | 10.1016/j.saa.2024.124616 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001251474600001 |
| WOS Keyword | EFFECTIVE CHARGES ; TITANIUM-DIOXIDE ; SOLID-SOLUTIONS ; OXIDATION ; SPECTROSCOPY ; CATALYSTS ; DEFECTS ; PHONONS ; ANATASE ; PHASES |
| WOS Research Area | Spectroscopy |
| WOS Subject | Spectroscopy |
| Funding Project | National Natural Science Foundation of China[22372120] ; National Natural Science Foundation of China[22372187] ; National Natural Science Foundation of China[21972160] ; Foundation of State Key Laboratory of Coal Conversion[J21-22-908] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001] |
| Funding Organization | National Natural Science Foundation of China ; Foundation of State Key Laboratory of Coal Conversion ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences |
| Classification | 一类 |
| Ranking | 1 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/95782 |
| Collection | 非线性力学国家重点实验室 |
| Recommended Citation GB/T 7714 | Liu, Le,Xu, Yuxing,Su, Junchao,et al. Exploring microstructures of metal-doped oxides via simulated Raman spectrum[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2024,320:5. |
| APA | Liu, Le.,Xu, Yuxing.,Su, Junchao.,Wei, Jiangtao.,Liu, Xingchen.,...&Teng, Botao.(2024).Exploring microstructures of metal-doped oxides via simulated Raman spectrum.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,320,5. |
| MLA | Liu, Le,et al."Exploring microstructures of metal-doped oxides via simulated Raman spectrum".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 320(2024):5. |
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