First Principles Calculations of Oxygen Vacancy Formation and Migration in Ba1-xSrxCo1-yFeyO3-δ Perovskites

被引：91
作者：
Merkle, Rotraut [1 ]
Mastrikov, Yuri A. [2 ,3 ]
Kotomin, Eugene A. [1 ,2 ]
Kuklja, Maija M. [3 ]
Maier, Joachim [1 ]
机构：
[1] Max Planck Inst Solid State Res, Stuttgart, Germany
[2] Univ Latvia, Inst Solid State Phys, Riga, Latvia
[3] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA
来源：
JOURNAL OF THE ELECTROCHEMICAL SOCIETY | 2012年 / 159卷 / 02期
基金：
美国国家科学基金会;
关键词：
ELECTRONIC-STRUCTURE; STABILITY; BA0.5SR0.5CO0.8FE0.2O3-DELTA; OXIDE; CONDUCTIVITY; PERMEATION; PERMEABILITY; DIFFUSION; CATHODE; HALIDES;
D O I：
10.1149/2.077202jes
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
Based on first principles DFT calculations, we analyze oxygen vacancy formation and migration energies as a function of chemical composition in complex multicomponent (Ba, Sr)(Co, Fe)O3-delta perovskites which are candidate materials for SOFC cathodes and permeation membranes. The atomic relaxation, electronic charge redistribution and energies of the transition states of oxygen migration are compared for several perovskites to elucidate the atomistic reason for the exceptionally low migration barrier in Ba0.5Sr0.5Co0.8Fe0.2O3-delta that was previously determined experimentally. The critical comparison of Ba1-xSrxCo1-yFeyO3-delta perovskites with different cation compositions and arrangements shows that in addition to the geometric constraints the electronic structure plays a considerable role for the height of the oxygen migration barrier in these materials. These findings help understand advantages and limitations of the fast oxygen permeation and exchange properties of Ba0.5Sr0.5Co0.8Fe0.2O3-d. (C) 2011 The Electrochemical Society. [DOI: 10.1149/2.077202jes] All rights reserved.
引用
收藏
页码：B219 / B226
页数：8
相关论文
共 61 条
[1]   Local Charge Disproportion in a High-Performance Perovskite [J].
Arnold, Mirko ;
Xu, Qiang ;
Tichelaar, Frans D. ;
Feldhoff, Armin .
CHEMISTRY OF MATERIALS, 2009, 21 (04) :635-640
[2]   Ba0.5Sr0.5Co0.8Fe0.2O3-δ thin film microelectrodes investigated by impedance spectroscopy [J].
Baumann, F. S. ;
Fleig, J. ;
Habermeier, H. -U. ;
Maier, J. .
SOLID STATE IONICS, 2006, 177 (35-36) :3187-3191
[3]   Synthesis, Structural, Magnetic, and Electrical Study of BaSrCo2O5, a Highly Disordered Cubic Perovskite [J].
Boulahya, K. ;
Ruiz-Morales, J. C. ;
Hernando, M. ;
Gonzalez-Calbet, J. M. ;
Parras, M. .
CHEMISTRY OF MATERIALS, 2009, 21 (10) :2045-2054
[4]   Defect equilibria and partial molar properties of (La,Sr)(Co,Fe)O3-δ [J].
Bucher, E. ;
Sitte, W. ;
Caraman, G. B. ;
Cherepanov, V. A. ;
Aksenova, T. V. ;
Ananyev, M. V. .
SOLID STATE IONICS, 2006, 177 (35-36) :3109-3115
[5]   Assessment of Ba0.5Sr0.5Co1-yFeyO3-δ (y=0.0-1.0) for prospective application as cathode for IT-SOFCs or oxygen permeating membrane [J].
Chen, Zhihao ;
Ran, Ran ;
Zhou, Wei ;
Shao, Zongping ;
Liu, Shaomin .
ELECTROCHIMICA ACTA, 2007, 52 (25) :7343-7351
[6]   OXYGEN-ION MIGRATION IN PEROVSKITE-TYPE OXIDES [J].
CHERRY, M ;
ISLAM, MS ;
CATLOW, CRA .
JOURNAL OF SOLID STATE CHEMISTRY, 1995, 118 (01) :125-132
[7]   Oxygen transport in La1-xSrxMn1-yCoyO3±δ perovskites -: Part I.: Oxygen tracer diffusion [J].
De Souza, RA ;
Kilner, JA .
SOLID STATE IONICS, 1998, 106 (3-4) :175-187
[8]   Partial conductivities in SrTiO3: Bulk polarization experiments, oxygen concentration cell measurements, and defect-chemical modeling [J].
Denk, I ;
Munch, W ;
Maier, J .
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1995, 78 (12) :3265-3272
[9]   Transmission Electron Microscopy Study of Ba0.5Sr0.5Co0.8Fe0.2O3-δ Perovskite Decomposition at Intermediate Temperatures [J].
Efimov, Konstantin ;
Xu, Qiang ;
Feldhoff, Armin .
CHEMISTRY OF MATERIALS, 2010, 22 (21) :5866-5875
[10]   Oxide ion diffusion in perovskite-structured Ba1-xSrxCo1-yFeyO2.5:: A molecular dynamics study [J].
Fisher, C. A. J. ;
Yoshiya, M. ;
Iwamoto, Y. ;
Ishii, J. ;
Asanuma, M. ;
Yabuta, K. .
SOLID STATE IONICS, 2007, 177 (39-40) :3425-3431
1234567