Tuning catalytic properties of bimetallic surfaces: Oxygen adsorption on pseudomorphic Pt/Ru overlayers

被引：90

作者：

Lischka, Markus ^{[1
]}

Mosch, Christian ^{[1
]}

Gross, Axel ^{[1
]}

机构：

[1] Univ Ulm, Abt Theoret Chem, D-89069 Ulm, Germany

来源：

ELECTROCHIMICA ACTA | 2007年 / 52卷 / 06期

关键词：

bimetallic surfaces; oxygen; platinum; ruthenium; density functional calculations; chemisorption;

D O I：

10.1016/j.electacta.2006.03.113

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

The adsorption of atomic and molecular oxygen on bimetallic Pt/Ru overlayer systems has been studied by periodic density functional theory calculations. A strong interaction between the Pt and the Ru layers is found resulting in a hcp stacking for the first Pt layer on Ru. The chemical properties of the Pt/Ru overlayers are beyond those of the single constituents Pt and Ru. Both the compression of the Pt overlayers as well as the strong direct interaction between Pt and Ru, which reaches up to the second Pt layer, reduce the atomic and molecular oxygen adsorption energies compared to pure Pt and Ru surfaces. Although the influence of the electrolyte and any external electric field are neglected, the results should still be relevant in the electrochemical context. The consequences of the theoretical findings for the oxygen reduction reaction in electrocatalysis are discussed. (c) 2006 Published by Elsevier Ltd.

引用

页码：2219 / 2228

页数：10

共 89 条

[21]

GROSS A, 2002, THEORETICAL SURFACE

[22] Effect of substrate strain on adsorption [J].