Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

被引：3881

作者：

Man, Isabela C. ^{[1
]}

Su, Hai-Yan ^{[1
]}

Calle-Vallejo, Federico ^{[1
]}

Hansen, Heine A. ^{[2
]}

Martinez, Jose I. ^{[3
]}

Inoglu, Nilay G. ^{[4
]}

Kitchin, John ^{[4
]}

Jaramillo, Thomas F. ^{[5
]}

Norskov, Jens K. ^{[5
,6
]}

Rossmeisl, Jan ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[2] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

[3] Univ Autonoma Madrid, Dpto Fis Teor Mat Condensada, E-28049 Madrid, Spain

[4] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA

[5] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

[6] SLAC Natl Accelerator Lab, Stanford, CA 94025 USA

来源：

CHEMCATCHEM | 2011年 / 3卷 / 07期

基金：

美国国家科学基金会;

关键词：

density functional calculations; electrochemistry; electron transfer; heterogeneous catalysis; oxygen; WATER OXIDATION; METAL-OXIDES; ELECTROLYSIS; REDUCTION; EXCHANGE; CLUSTERS; HYDROGEN;

D O I：

10.1002/cctc.201000397

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Trends in electrocatalytic activity of the oxygen evolution reaction (OER) are investigated on the basis of a large database of HO* and HOO* adsorption energies on oxide surfaces. The theoretical overpotential was calculated by applying standard density functional theory in combination with the computational standard hydrogen electrode (SHE) model. We showed that by the discovery of a universal scaling relation between the adsorption energies of HOO* vs HO*, it is possible to analyze the reaction free energy diagrams of all the oxides in a general way. This gave rise to an activity volcano that was the same for a wide variety of oxide catalyst materials and a universal descriptor for the oxygen evolution activity, which suggests a fundamental limitation on the maximum oxygen evolution activity of planar oxide catalysts.

引用

页码：1159 / 1165

页数：7

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