Oxygen Incorporation Reaction into Mixed Conducting Perovskites: A Mechanistic Analysis for (La,Sr)MnO3 Based on DFT Calculations

被引：8

作者：

Merkle, Rotraut ^{[1
]}

Mastrikov, Yuri A. ^{[2
,3
]}

Heifets, Eugene ^{[1
,2
]}

Kotomin, Eugene A. ^{[1
,2
]}

Kukla, Maija ^{[3
]}

Maier, Joachim ^{[1
]}

机构：

[1] Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany

[2] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia

[3] Univ Maryland, Mat Sci Engn Dept, College Pk, MD 20742 USA

来源：

SOLID OXIDE FUEL CELLS 11 (SOFC-XI) | 2009年 / 25卷 / 02期

基金：

美国国家科学基金会;

关键词：

LA1-XSRXMN1-YCOYO3+/-DELTA PEROVSKITES; SURFACE; DIFFUSION; MODEL; NONSTOICHIOMETRY; TRANSPORT; EXCHANGE; KINETICS;

D O I：

10.1149/1.3205836

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Based on DFT calculations of intermediates and transition states, several hypothetical mechanisms for oxygen incorporation into mixed conducting La1-xSrxMnO3 +/-delta perovskites are discussed. In the most probable mechanism, the rate-determining step comprises the encounter of a highly mobile surface oxygen vacancy and a molecular oxygen adsorbate. Starting from these results, the variation of reaction rates for different materials is explored.

引用

页码：2753 / 2760

页数：8

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