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

被引：0

作者：

李钠 ^{[1
]}

官文佳 ^{[1
]}

王艳丽 ^{[1
]}

马琳 ^{[1
]}

孙仁安 ^{[1
]}

孙公权 ^{[2
]}

机构：

[1] School of Chemistry and Chemical Engineering,Liaoning Normal University

[2] Direct Alcohol Fuel Cell Laboratory,Dalian Institute of Chemical Physics,The Chinese Academy of

来源：

结构化学 | 2007年 / 01期

关键词：

D O I：

暂无

中图分类号：

O647.31 [吸附理论];

学科分类号：

摘要：

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.

引用

页码：63 / 78

页数：16

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