| Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and （311） Stepped Surface |
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| 引用本文： | 王泽新,贾祥凤,田凤惠,陈守刚.Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and （311） Stepped Surface[J].中国化学,2004,22(2):152-158. |
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| 作者姓名： | 王泽新 贾祥凤 田凤惠 陈守刚 |
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| 作者单位： | Department of Chemistry，Shandong Normal University，Jinan，Shandong 250014，China，Department of Chemistry，Shandong Normal University，Jinan，Shandong 250014，China，Department of Chemistry，Shandong Normal University，Jinan，Shandong 250014，China，Department of Chemistry，Shandong Normal University，Jinan，Shandong 250014，China |
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| 基金项目： | Project supported by the Natural Science Foundation of Shandong Community (No. Y2002B09). |
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| 摘 要： | Introduction Atom adsorption on transition metal surfaces has attracted special attention as a base for understanding the fundamental processes of oxidative catalysis. Particularly interesting is the adsorption and diffusion of oxygen on well-defined metal surfaces. An oxygen covered palladium surface, for example, plays a central role in several important reactions such as oxidation of carbon monoxide and ammonia. In particular, the (100), (111), (110) surfaces and the interactions with oxyge…
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| 关 键 词： | 5-MP 氧原子 吸附 扩散 钯 表面 |
Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and (311) Stepped Surface |
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| WANG,Ze-Xin JIA,Xiang-Feng TIAN,Feng-Hui CHEN,Shou-Gang.Oxygen Atom Adsorption and Diffusion on Pd Low-index Surfaces and (311) Stepped Surface[J].Chinese Journal of Chemistry,2004,22(2):152-158. |
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| Authors: | WANG Ze-Xin JIA Xiang-Feng TIAN Feng-Hui CHEN Shou-Gang |
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| Institution: | WANG,Ze-Xin* JIA,Xiang-Feng TIAN,Feng-Hui CHEN,Shou-GangDepartment of Chemistry,Shandong Normal University,Jinan,Shandong 250014,China |
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| Abstract: | The 5‐parameter Morse potential (5‐MP for short) of the interaction system between an oxygen atom and palladium surface clusters was constructed. The adsorption and diffusion of an oxygen atom on low index surfaces Pd (100). Pd (111). Pd (110) and Pd (311) stepped surface were investigated in detail with 5‐MP. It is found that fcc and hcp sites on the (111) surface and (111) microfacets are equivalent. The calculation results show that O atom adsorbs in the three‐fold hollow site, and the long‐bridge site is a stable site both in regular Pd (110) surface and in the (1×2) missing‐row reconstruction structure. Moreover, in the study of O‐Pd (311) surface system, We conclude that there are two stable adsorption states (four‐fold site: H4, three‐fold site: Hn) on O‐Pd (311) surface and the three‐fold site (Hf) is the metastable adsorption. At low coverage oxygen atom favors the four‐fold hollow site (H4). |
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| Keywords: | MP O adsorption on Pd surface step defect surface O/Pd (311) system |
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