Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study

被引：44

作者：

Garcia-Mota, Monica ^{[1
]}

Lopez, Nuria ^{[1
]}

机构：

[1] Inst Chem Res Catalonia ICIQ, Tarragona 43007, Spain

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2008年 / 130卷 / 44期

关键词：

D O I：

10.1021/ja805519v

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Structure sensitivity is one of the key parameters that needs to be abtain atomistic design of catalysts. By means of density functional theory we have analyzed the synthesis of vinyl acetate from acetic acid, ethylene, and oxygen in several local configurations of Pd dimers on two gold surfaces (111) and (110). We have found that the most active configuration shows the best compromise between the sufficient adsorption of the reactants without poisoning the Pd template and a low barrier for the rate determining step.

引用

页码：14406 / +

页数：3

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