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| Density Functional Theory Study on the Adsorption of Dioxygen on Small Pt-Pd Clusters | |
| 作者姓名： | 李钠 官文佳 王艳丽 马琳 孙仁安 孙公权 |
| 作者单位： | School of Chemistry and Chemical Engineering Liaoning Normal University，School of Chemistry and Chemical Engineering，Liaoning Normal University，School of Chemistry and Chemical Engineering，Liaoning Normal University，School of Chemistry and Chemical Engineering，Liaoning Normal University，School of Chemistry and Chemical Engineering，Liaoning Normal University，Direct Alcohol Fuel Cell Laboratory，Dalian Institute of Chemical Physics，The Chinese Academy of Sciences，Dalian 116029，China Beijing 161 High School，Beijing 100031，China，Dalian 116029，China，Dalian 116029，China，Dalian 116029，China，Dalian 116029，China，Dalian 116023，China |
| 基金项目： | Innovation Foundation of the Chinese Academy of Sciences , 国家自然科学基金 , 国家高技术研究发展计划(863计划) , 中国科学院知识创新工程项目 |
| 摘 要： | 1 INTRODUCTION The bimetallic nanoclusters are of standing inte- rest since they can exhibit catalytic, electronic and optical properties distinct from those of corre- sponding pure nanoclusters1～4]. Palladium and pla- tinum, well known for their catalytic properties, are often used as the catalyst in different fuel cells5～8]. Several experimental results illustrate that for the oxygen reduction reaction (ORR), which is one of the primary reactions taking place in many fuel cells and… |
| 关 键 词： | 铂-钯簇 电荷转移 密度泛函理论 化学结构 |
Density Functional Theory Study on the Adsorption of Dioxygen on Small Pt-Pd Clusters |
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| LI Na,GUAN Wen-Jia,WANG Yan-Li,MA Lin,SUN Ren-An,SUN Gong-Quan.Density Functional Theory Study on the Adsorption of Dioxygen on Small Pt-Pd Clusters[J].Chinese Journal of Structural Chemistry,2007,26(1):63-78. | |
| Authors: | LI Na GUAN Wen-Jia WANG Yan-Li MA Lin SUN Ren-An SUN Gong-Quan |
| Institution: | 1. School of Chemistry and Chemical Engineering,Liaoning Normal University, Dalian 116029, China;Beijing 161 High School, Beijing 100031, China 2. School of Chemistry and Chemical Engineering,Liaoning Normal University, Dalian 116029, China 3. Direct Alcohol Fuel Cell Laboratory, Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, China |
| Abstract: | The electronic and physical properties of PtmPdn (m n≤ 5) metal clusters and their interactions with dioxygen have been studied by using hybrid density functional B3LYP method.The total energies,atomization energies,vibration frequencies,and charge distributions were reported.The Pt-Pt bridge site modified by Pd atoms was found to be the most active site for the dissociation of dioxygen,which was mainly due to the change of electronic structures of the Pt atoms in bimetallic Pt-Pd clusters. |
| Keywords: | clusters bridge site charge transfer density functional theory method Clusters Small Adsorption Study Theory Functional electronic structures bimetallic bridge active site modified atoms dissociation charge distributions vibration atomization total clusters interactions |
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