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学科主题: 物理化学
题名: Formation of coinage metal-carbonyl complexes on oxide surfaces
作者: 欧阳润海 ;  Li WX(李微雪)
会议文集: Formation of coinage metal-carbonyl complexes on oxide surfaces
会议名称: International symposium on the current status ofsurface and interface research in theory and experiment
会议日期: 2011-6-29
出版日期: 2011
会议地点: 柏林
其他题名: 贵金属羰基化合物在氧化物表面的形成机理
通讯作者: WeiXueLi
出版者: 待补充
出版地: 待补充
合作性质: 墙报
部门归属: 507
主办者: Fritz Haber Institute of the Max Planck Society, Berlin
摘要: Understanding the structure-reactivity relationships of the reactions catalyzed by the metal aggregates such as clusters and/or nanoparticles (NPs) supported on oxides at ambient pressures is important for rationalizing the design of catalysis. This is however difficult due to the ability of the reactants to alter the size, shape and charge state of the supported aggregates. A special case of the reactant induced alteration is oxidative disruption and reductive agglomeration of the supported noble metal NPs observed in CO ambient. To reveal the factors affecting the stability of the supported metal aggregates under the presence of CO, the insights into the metal adsorption and its interaction with CO, dependence on the oxide supports and effect on the dispersion of the metal aggregates are essential and studied by density functional theory calculations. We find that for the coinage metal (CM) Cu, Ag and Au adsorbed on oxide surface, the presence of CO would lead to the formations of the CM-carbonyl complexes. On polar and/or high work function oxide surfaces, the formations of metal cations are preferential and bound strongly with CO in form of the metal-carbonyl complexes. Further calculations show that for CM aggregates supported on polar and/or high work function oxides, the presence of CO would disintegrate the CM aggregates to the metal-carbonyl complexes. Whereas on low work function oxides, the CM aggregates would be resistant to the dispersion and the carbonyl formation. The importance of the oxide supports on the charge transferring and the effect on the stability of the metal aggregates supported are highlighted.
英文摘要: Understanding the structure-reactivity relationships of the reactions catalyzed by the metal aggregates such as clusters and/or nanoparticles (NPs) supported on oxides at ambient pressures is important for rationalizing the design of catalysis. This is however difficult due to the ability of the reactants to alter the size, shape and charge state of the supported aggregates. A special case of the reactant induced alteration is oxidative disruption and reductive agglomeration of the supported noble metal NPs observed in CO ambient. To reveal the factors affecting the stability of the supported metal aggregates under the presence of CO, the insights into the metal adsorption and its interaction with CO, dependence on the oxide supports and effect on the dispersion of the metal aggregates are essential and studied by density functional theory calculations. We find that for the coinage metal (CM) Cu, Ag and Au adsorbed on oxide surface, the presence of CO would lead to the formations of the CM-carbonyl complexes. On polar and/or high work function oxide surfaces, the formations of metal cations are preferential and bound strongly with CO in form of the metal-carbonyl complexes. Further calculations show that for CM aggregates supported on polar and/or high work function oxides, the presence of CO would disintegrate the CM aggregates to the metal-carbonyl complexes. Whereas on low work function oxides, the CM aggregates would be resistant to the dispersion and the carbonyl formation. The importance of the oxide supports on the charge transferring and the effect on the stability of the metal aggregates supported are highlighted.
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/116082
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
欧阳润海,Li WX. Formation of coinage metal-carbonyl complexes on oxide surfaces[C]. 见:International symposium on the current status ofsurface and interface research in theory and experiment. 柏林. 2011-6-29.
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