| 铈基催化剂的密度泛函理论研究进展 |
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| 引用本文： | 滕波涛,蒋仕宇,赵雷洪,罗孟飞. 铈基催化剂的密度泛函理论研究进展[J]. 中国稀土学报, 2010, 28(2) |
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| 作者姓名： | 滕波涛 蒋仕宇 赵雷洪 罗孟飞 |
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| 作者单位： | 浙江师范大学物理化学研究所,浙江省固体表面反应重点实验室,浙江,金华,321004 |
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| 基金项目： | 国家自然科学基金，浙江省自然科学基金 |
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| 摘 要： | 铈基催化剂是重要的汽车尾气三元转化(TWCs)及挥发性有机废气(VOCs)氧化催化剂,从理论上系统研究载体、活性组分的性质及其相互作用,反应物在铈基催化剂上吸附与反应行为,可认识催化现象的电子本质,加深反应机制的理解,为催化剂的设计提供理论参考与依据。本文通过CeO2体相、表面、氧空位、团簇性质,探针分子在CeO2表面吸附反应行为,金属铈基催化剂性质及探针分子在其表面吸附与反应等4个方面对近年来的研究工作进行了综述,指出了铈基催化剂研究的方向与前景。
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| 关 键 词： | 铈基催化剂 氧空位 探针分子 密度泛函理论 反应机制 稀土 |
Density Functional Theory of Ceria-Based Catalyst |
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| Teng Botao,Jiang Shiyu,Zhao Leihong,Luo Mengfei. Density Functional Theory of Ceria-Based Catalyst[J]. Journal of the Chinese Society of Rare Earths, 2010, 28(2) |
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| Authors: | Teng Botao Jiang Shiyu Zhao Leihong Luo Mengfei |
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| Affiliation: | Teng Botao,Jiang Shiyu,Zhao Leihong,Luo Mengfei(Institute of Physical Chemistry,Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces,Zhejiang Normal University,Jinhua 321004,China) |
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| Abstract: | Ceria-based catalyst is one of the most important catalysts for the automotive three-way conversion and the elimination of volatile organic compounds(VOCs).A systematic investigation of the properties of ceria,active component and their interactions is very important to improve the understanding of the adsorption and reaction behaviors of reactants on ceria-based catalysts.It can also provide valuable information for catalyst design and development.In this paper,we did a systematic literature review on the ... |
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| Keywords: | ceria-based catalyst oxygen vacancy probe molecule density functional theory reaction mechanism rare earths |
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