First-principles considerations in the design of Pd-alloy catalysts for oxygen reduction

被引：254
|
作者：
Suo, Yange [1 ]
Zhuang, Lin [1 ]
Lu, Juntao [1 ]
机构：
[1] Wuhan Univ, Dept Chem, Wuhan 430072, Peoples R China
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 16期
关键词：
density functional calculations; electrochemistry; lattice strain; oxygen; palladium;
D O I：
10.1002/anie.200604332
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
(Graph Presented) The enhanced catalytic activity of Pd-alloy catalysts in oxygen reduction and the "volcano" relationship between activity and degree of alloying were studied by experiment and DFT calculations. Catalytic activity correlates with adsorption energy (AE) of Oads, which in turn depends on lattice strain (a/a0) due to alloying. A guideline for the rational design of such catalysts (see picture) predicts that a Pd 11Fe alloy will have similar activity to Pt. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
引用
收藏
页码：2862 / 2864
页数：3
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