First-principles modelling of complex perovskite (Ba1-xSrx)(Co1-yFey)O3-δ for solid oxide fuel cell and gas separation membrane applications

Yuri A. Mastrikov; Maija M. Kuklja; Eugene A. Kotomin; Joachim Maier

doi:10.1039/C0EE00096E

First-principles modelling of complex perovskite (Ba_1-xSr_x)(Co_1-yFe_y)O_3-δ for solid oxidefuelcell and gas separation membrane applications

Yuri A. Mastrikov,^ab Maija M. Kuklja,^a Eugene A. Kotomin*^bc and Joachim Maier^c

* Corresponding authors

^a Materials Science and Engineering Department, University of Maryland, 2135 Chemical & Nuclear Engineering Bldg #090, College Park, MD, USA
E-mail: yuri@umd.edu, mkukla@nsf.edu
Fax: +(301) 314-2029
Tel: +(301) 405-0221

^b Institute of Solid State Physics, University of Latvia, Kengaraga iela, Riga, LV, Latvia
E-mail: kotomin@latnet.lv
Fax: +371 713 2 778
Tel: +371 718 7480

^c Max Planck Institute for Solid State Research, Heisenbergstr. 1, Stuttgart, Germany
E-mail: e.kotomin@fkf.mpg.de
Fax: +49-711-689-1722
Tel: +49 (0)711 689 1773

Abstract

The results of the first principles spin-polarized DFT calculations of the atomic and electronic structure of a complex perovskite (Ba_1-xSr_x)(Co_1-yFe_y)O_3-δ (BSCF) used as a cathode material for solid oxide fuel cells (SOFC) and gas separation membranes are presented and discussed. The formation energies of oxygen vacancies are found to be considerably smaller than in other magnetic perovskites, e.g. (La,Sr)MnO₃, which explains the experimentally observed strong deviation of this material from stoichiometry. The presence of oxygen vacancies induces a local charge redistribution, associated with the local lattice perturbation, and expansion of the equilibrium volume, in line with the experimental data.

Article information

https://doi.org/10.1039/C0EE00096E

Article type

Paper

Submitted

27 May 2010

Accepted

22 Jun 2010

First published

12 Aug 2010

Download Citation

Energy Environ. Sci., 2010,3, 1544-1550

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First-principles modelling of complex perovskite (Ba_1-xSr_x)(Co_1-yFe_y)O_3-δ for solid oxide fuel cell and gas separation membrane applications

Y. A. Mastrikov, M. M. Kuklja, E. A. Kotomin and J. Maier, Energy Environ. Sci., 2010, 3, 1544 DOI: 10.1039/C0EE00096E

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