Computational study on the catalytic mechanism of oxygen reduction on La0.5Sr0.5MnO3 in solid oxide fuel cells

被引：99

作者：

Choi, YongMan

Lin, M. C.

Liu, Meilin ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Mat Sci & Engn, Ctr Innovat Fuel Cell & Battery Technol, Atlanta, GA 30332 USA

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

[3] Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 30010, Taiwan

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2007年 / 46卷 / 38期

关键词：

ab initio calculations; fuel cells; molecular dynamics; reaction mechanisms; reduction;

D O I：

10.1002/anie.200700411

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Designing better cathode materials for solid oxide fuel cells can be aided by quantum-chemical calculations on oxygen reduction on Sr-doped LaMnO 3 surfaces (La0.5Sr0.5MnO3 = LSM0.5), which show that the reaction (see energy profile [eV]) proceeds via superoxo- (La-super and Mn-super) and peroxo-like (Mn-per) intermediates, dissociation and incorporation into the bulk (La-diss and Mn-diss), and diffusion to a more stable site (Product). YSZ = yttria-stabilized zirconia. (Figure Presented). © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

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页码：7214 / 7219

页数：6

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