Disorder effects on EXAFS modeling for catalysts working at elevated temperatures

doi:10.1016/j.radphyschem.2016.01.039

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	Disorder effects on EXAFS modeling for catalysts working at elevated temperatures
	Sun, XP; Sun, FF; Sun, ZH; Chen, J; Du, XL; Wang, JQ; Jiang, Z; Huang, YY
	2017
发表期刊	RADIATION PHYSICS AND CHEMISTRY
ISSN	0969-806X
卷号	137 期号:-页码:93-98
文章类型	期刊论文
摘要	In-situ X-ray absorption fine structure spectroscopy (XAFS) has been widely used to study the structure around active site of catalysts at elevated pressures and temperatures for decades. However, methods of XAFS data analysis can vary significantly, depending on the disorder degree of the material system investigated. In this work, in-situ XAFS was explored to investigate the structural evolutions of the industry CuO/ZnO/Al2O3 catalyst for methanol synthesis at elevated temperatures in nitrogen (N-2) atmosphere. Due to the large Debye-Waller factor, data analysis using the conventional Gaussian mode resulted in erroneously contracted Cu-Cu bond distances which made the conventional Gaussian mode invalid in this system. To account for the deviation from harmonic behavior, the cumulant expansion technique was used to correct the error in the bond contraction, and the frequency pattern could be fully reproduced by considering cumulants up to C-3. In order to elucidate the contributions of the structure and thermal components to the Debye-Waller factors, the Einstein method was also used to analyze the data that provides a straightforward proof regarding the effect of the temperature on the in-situ XAFS experiment. (C) 2016 Elsevier Ltd. All rights reserved.
关键词	Methanol Synthesis Catalysts Absorption Fine-structure Extended X-ray Reduction Temperature Cu/zno Catalysts Spectroscopy Hydrogenolysis Surface Phase Site
DOI	10.1016/j.radphyschem.2016.01.039
关键词[WOS]	METHANOL SYNTHESIS CATALYSTS ; ABSORPTION FINE-STRUCTURE ; EXTENDED X-RAY ; REDUCTION TEMPERATURE ; CU/ZNO CATALYSTS ; SPECTROSCOPY ; HYDROGENOLYSIS ; SURFACE ; PHASE ; SITE
收录类别	SCI
语种	英语
WOS记录号	WOS:000404201800019
引用统计
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/28613
专题	中科院上海应用物理研究所2011-2018年
推荐引用方式 GB/T 7714	Sun, XP,Sun, FF,Sun, ZH,et al. Disorder effects on EXAFS modeling for catalysts working at elevated temperatures[J]. RADIATION PHYSICS AND CHEMISTRY,2017,137(-):93-98.
APA	Sun, XP.,Sun, FF.,Sun, ZH.,Chen, J.,Du, XL.,...&Huang, YY.(2017).Disorder effects on EXAFS modeling for catalysts working at elevated temperatures.RADIATION PHYSICS AND CHEMISTRY,137(-),93-98.
MLA	Sun, XP,et al."Disorder effects on EXAFS modeling for catalysts working at elevated temperatures".RADIATION PHYSICS AND CHEMISTRY 137.-(2017):93-98.

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