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Density Functional Theory Study on the Adsorption of Dioxygen on Small Pt-Pd Clusters

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【Author】 LI Naa, b GUAN Wen-Jiaa WANG Yan-Lia MA Lina SUN Ren-Ana② SUN Gong-Quanc a (School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China) b (Beijing 161 High School, Beijing 100031, China) c (Direct Alcohol Fuel Cell Laboratory, Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, China)

【机构】 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 116023；

【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.更多还原

【关键词】 clusters； bridge site； charge transfer； density functional theory method；
【Key words】 clusters； bridge site； charge transfer； density functional theory method；

【基金】 This work was partly supported by Innovation Foundation of the Chinese Academy of Sciences (K2003D2), National Natural Science Foundation of China (No. 20173060), Hi-tech Research and Development Program of China (2003AA517040) and Knowledge Innovation Program of the Chinese Academy of Sciences (KGCX2-SW-310)

【文献出处】结构化学 ,Chinese Journal of Structural Chemistry , 编辑部邮箱 ,2007年01期

【分类号】O647.31
【被引频次】2
【下载频次】55

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