Exploring microstructures of metal-doped oxides via simulated Raman spectrum

doi:10.1016/j.saa.2024.124616

CORC > 力学研究所 > 中国科学院力学研究所 > 非线性力学国家重点实验室

	Exploring microstructures of metal-doped oxides via simulated Raman spectrum
	Liu, Le 5; Xu, Yuxing 4; Su, Junchao 5; Wei, Jiangtao 5; Liu, Xingchen 3; Peng, Qing 2; Chang, Jie 1; Teng, Botao 5
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2024-11-05
卷号	320 页码:5
关键词	Metal-doped oxide Global structure searching Boltzmann distribution Simulated Raman spectrum Ce1-xZrxO2 Microstructure
ISSN号	1386-1425
DOI	10.1016/j.saa.2024.124616
通讯作者	Peng, Qing(pengqing@imech.ac.cn) ; Chang, Jie(Chang_jie@isce2.a-star.edu.sg) ; Teng, Botao(tbt@zjnu.cn)
英文摘要	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.
资助项目	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]
WOS关键词	EFFECTIVE CHARGES ; TITANIUM-DIOXIDE ; SOLID-SOLUTIONS ; OXIDATION ; SPECTROSCOPY ; CATALYSTS ; DEFECTS ; PHONONS ; ANATASE ; PHASES
WOS研究方向	Spectroscopy
语种	英语
WOS记录号	WOS:001251474600001
资助机构	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
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/95781]
专题	力学研究所_非线性力学国家重点实验室
通讯作者	Peng, Qing; Chang, Jie; Teng, Botao
作者单位	1.Agcy Sci Technol & Res, Inst Sustainabil Chem Energy & Environm, Singapore 627833, Singapore 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 3.Chinese Acad Sci, State Key Lab Coal Convers, Inst Coal Chem, Taiyuan 030001, Peoples R China 4.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China 5.Tianjin Univ Sci & Technol, Coll Chem Engn & Mat Sci, Tianjin Key Lab Brine Chem Engn & Resource Ecoutil, Tianjin 300457, Peoples R China
推荐引用方式 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.