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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Resolving a Decade-Long Question of Oxygen Defects in Raman Spectra of Ceria-Based Catalysts at Atomic Level
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Resolving a Decade-Long Question of Oxygen Defects in Raman Spectra of Ceria-Based Catalysts at Atomic Level

机译：解决原子水平的基于Ceria基催化剂的拉曼光谱中的十多年氧气缺陷问题

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摘要

Oxygen defects play a critically important role in redox reactions on ceria-based catalysts. Raman spectroscopy is a key technique for the characterization of oxygen defects in ceria catalysts. However, the assignment of oxygen defects in Raman spectra has been in dispute for decades. In this work, combining density functional theory calculation with characterization of model composites, we resolved the long-standing question in Raman spectra of ceria-based catalysts at the atomic level. The Raman peak at 460 cm(-1) is attributed to the wagging vibration of O atom between two Ce4+ ions, and its position varies with the length of Ce-O bond in ceria-based catalysts. The Raman band at about 560 cm(-1) is derived from the stretching vibration of O atom between M3+ and Ce4+ ions near oxygen defects, whereas the Raman band at about 600 cm(-1) is due to the stretching vibration of O atom between M(n)(+)and Ce4+ ions without oxygen defects. New indicators are proposed to establish the possible quantitative structure-activity relationship (QSAR) of ceria-based catalysts. We anticipate that the definite assignment of Raman peaks of oxygen defects in ceria-based catalysts provides a new insight into the design and development of ceria-based catalysts, and the conclusion and method herein can be employed to study the QSAR of other metal oxides.
机译：氧气缺陷在基于二氧化铈的催化剂上氧化还原反应起到严重重要的作用。拉曼光谱是CERIA催化剂中氧缺陷表征的关键技术。然而，几十年来，拉曼光谱中的氧缺陷的分配已经存在争议。在这项工作中，组合密度泛函理论计算与模型复合材料的表征，我们解决了原子水平的基于Ceria基催化剂的拉曼光谱中的长期问题。 460cm（-1）的拉曼峰归因于两个Ce4 +离子之间的O原子的摇动，其位置随着CERIA基催化剂中的CE-O键的长度而变化。约560cm（-1）的拉曼带源自M3 +和Ce4 +离子之间的O原子的拉伸振动，而大约600cm（-1）的拉曼带是由于O原子的拉伸振动在没有氧缺陷的M（n）（+）和CE4 +离子之间。建议建立新的指标以建立基于二氧化铈的催化剂的可能定量结构 - 活性关系（QSAR）。我们预期基于Ceria的催化剂中的氧缺陷的明确分配提供了对基于Ceria基催化剂的设计和开发的新洞察，并且可以采用本文的结论和方法研究其它金属氧化物的QSAR。

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    Xu Yuxing; Wang Fang; Liu Xingchen; Liu Ya; Luo Mengfei; Teng Botao; Fan Maohong; Liu Xiaona;

  • 作者单位

    Zhejiang Normal Univ Coll Chem &

    Life Sci Minist Educ Key Lab Adv Catalyt Mat Jinhua 321004 Zhejiang Peoples R China;

    Zhejiang Normal Univ Coll Chem &

    Life Sci Minist Educ Key Lab Adv Catalyt Mat Jinhua 321004 Zhejiang Peoples R China;

    Chinese Acad Sci Inst Coal Chem State Key Lab Coal Convers Taiyuan 030001 Shanxi Peoples R China;

    Zhejiang Normal Univ Coll Chem &

    Life Sci Minist Educ Key Lab Adv Catalyt Mat Jinhua 321004 Zhejiang Peoples R China;

    Zhejiang Normal Univ Coll Chem &

    Life Sci Minist Educ Key Lab Adv Catalyt Mat Jinhua 321004 Zhejiang Peoples R China;

    Zhejiang Normal Univ Coll Chem &

    Life Sci Minist Educ Key Lab Adv Catalyt Mat Jinhua 321004 Zhejiang Peoples R China;

    Univ Wyoming Dept Chem &

    Petr Engn Laramie WY 82071 USA;

    Zhejiang Normal Univ Coll Chem &

    Life Sci Minist Educ Key Lab Adv Catalyt Mat Jinhua 321004 Zhejiang Peoples R China;

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  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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