Exploring microstructures of metal-doped oxides via simulated Raman spectrum

Le Liu; Yuxing Xu; Junchao Su; Jiangtao Wei; Xingchen Liu; Qing Peng; Jie Chang; Botao Teng

doi:10.1016/j.saa.2024.124616

Exploring microstructures of metal-doped oxides via simulated Raman spectrum

Spectrochim Acta A Mol Biomol Spectrosc. 2024 Nov 5:320:124616. doi: 10.1016/j.saa.2024.124616. Epub 2024 Jun 6.

Authors

Le Liu¹, Yuxing Xu², Junchao Su¹, Jiangtao Wei¹, Xingchen Liu³, Qing Peng⁴, Jie Chang⁵, Botao Teng⁶

Affiliations

¹ Tianjin Key Laboratory of Brine Chemical Engineering and Resource Eco-utilization, College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, China.
² Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China.
³ State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.
⁴ State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China. Electronic address: [email protected].
⁵ Institute of Sustainability of Chemical, Energy and Environment, Agency for Science, Technology and Research, Singapore 627833, Singapore. Electronic address: [email protected].
⁶ Tianjin Key Laboratory of Brine Chemical Engineering and Resource Eco-utilization, College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, China. Electronic address: [email protected].

PMID: 38857547
DOI: 10.1016/j.saa.2024.124616

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 Ce_1-xZr_xO₂ 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.

Keywords: Boltzmann distribution; Ce(1-x)Zr(x)O(2); Global structure searching; Metal-doped oxide; Microstructure; Simulated Raman spectrum.