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Thorough Search Analysis of Extended X-ray Absorption Fine Structure Data for Complex Molecules and Nanomaterials Applications

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Title: Thorough Search Analysis of Extended X-ray Absorption Fine Structure Data for Complex Molecules and Nanomaterials Applications
Authors: Kido, Daiki Browse this author
Uemura, Yohei Browse this author
Ariga-Miwa, Hiroko Browse this author →KAKEN DB
Takakusagi, Satoru Browse this author →KAKEN DB
Asakura, Kiyotaka Browse this author →KAKEN DB
Keywords: Extended X-ray absorption fine structure (EXAFS)
Molybdenum oxide
Data analysis
Issue Date: 1-Aug-2020
Publisher: 日本表面科学会, The Surface Science Society of Japan, SSSJ
Journal Title: E-journal of surface science and nanotechnology
Volume: 18
Start Page: 249
End Page: 261
Publisher DOI: 10.1380/ejssnt.2020.249
Abstract: Extended X-ray absorption fine structure (EXAFS) plays an important role in the surface science and nanotechnology to characterize the non-crystalline materials using the curve fitting (CF) analysis. However, the CF has problems such as correlation between the structural parameters, the dependence on initial parameters, and the limitation of degree of freedom when EXAFS is applied to the complex system. In this paper, we propose a thorough search (TS) method to solve these problems. We analyzed EXAFS data for molybdenum oxide (alpha-MoO3) using the TS method. MO3 possesses a well-defined but complex local structure in which a central molybdenum (Mo) atom is surrounded by six oxygen (0) atoms. In CF analysis, the correlations of these six Mo-O bonds make it very difficult to derive reliable structural parameters from EXAFS data. In the TS analysis, the structural parameters regarded as a point (P) were surveyed thoroughly over a certain range. The goodness of fit was evaluated by R-factor. All P with R-factors less than a certain value were accepted. The accepted points P made a domain in which it was assumed that all points P in the domain should occur with equal probability and consequently their averages were used as representative structural parameters. If multiple independent domains were obtained, they were all regarded as possible candidates and the TS analysis provided possible structural parameters. The feasibility and advantages of the TS method were compared with the CF analysis and the micro reverse Monte Carlo method.
Type: article
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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