Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

被引：507

作者：

Lee, Yueh-Lin ^{[1
]}

Kleis, Jesper ^{[2
]}

Rossmeisl, Jan ^{[2
]}

Shao-Horn, Yang ^{[3
,4
]}

Morgan, Dane ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Mat Sci & Engn, Madison, WI 53706 USA

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

[3] MIT, Dept Mech Engn, Cambridge, MA 02139 USA

[4] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

来源：

ENERGY & ENVIRONMENTAL SCIENCE | 2011年 / 4卷 / 10期

基金：

美国国家科学基金会;

关键词：

LOW-TEMPERATURE SOFCS; OXYGEN-REDUCTION; BA0.5SR0.5CO0.8FE0.2O3-DELTA BSCF; ELECTROCHEMICAL PERFORMANCE; TRACER DIFFUSION; SURFACE EXCHANGE; IT-SOFCS; PEROVSKITE; ELECTRODES; TRANSPORT;

D O I：

10.1039/c1ee02032c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygen p-band center and vacancy formation energy. These quantities are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes.

引用

页码：3966 / 3970

页数：5

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