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Atomistic Study of Doped BaCeO_3:  Dopant Site-Selectivity and Cation Nonstoichiometry

Wu, J. and Davies, R. A. and Islam, M. S. and Haile, S. M. (2005) Atomistic Study of Doped BaCeO_3:  Dopant Site-Selectivity and Cation Nonstoichiometry. Chemistry of Materials, 17 (4). pp. 846-851. ISSN 0897-4756. doi:10.1021/cm048763z.

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Rare earth (or yttrium) doped BaCeO₃ has been widely investigated as a proton conducting material. Usually, the trivalent dopants are assumed to occupy the Ce⁴⁺-site, which introduces oxygen vacancies into the perovskite structure and furthers the protonic conductivity. Recent studies indicate the possibility of dopant incorporation on the Ba²⁺-site, which is unfavorable for protonic conductivity. In this work atomistic simulation techniques, especially the supercell approach, have been developed to investigate the questions of dopant site-selectivity and cation nonstoichiometry in doped BaCeO₃. Our calculations predict that, on energetic grounds, Ba²⁺-site deficiency shifts trivalent dopant incorporation onto the Ba²⁺-site. These results confirm that the dopant partitioning or site-occupancy of trivalent dopants will be sensitive to the precise Ba/Ce ratio, and hence to the experimental processing conditions. The relative energies explain the experimentally observed "amphoteric" behavior of Nd with significant dopant partitioning over both Ba and Ce sites. Such partitioning reduces the concentration of oxygen vacancies, which, in turn, lowers proton uptake and decreases proton conductivity relative to dopant incorporation solely on the Ce⁴⁺ site.

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Haile, S. M.0000-0002-5293-6252
Alternate Title:Atomistic Study of Doped BaCeO3:  Dopant Site-Selectivity and Cation Nonstoichiometry
Additional Information:Copyright © 2005 American Chemical Society. Received July 29, 2004. Revised Manuscript Received November 19, 2004. Publication Date (Web): January 19, 2005. CM048763Z. Funding of this work has been provided by the U.S. Department of Energy through the Office for Energy Efficiency and Renewable Energy. The visit of J.W. to Surrey was partly supported by the EPSRC.
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Department of Energy (DOE)UNSPECIFIED
Engineering and Physical Sciences Research Council (EPSRC)UNSPECIFIED
Issue or Number:4
Record Number:CaltechAUTHORS:20131122-144034499
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Official Citation:Atomistic Study of Doped BaCeO3:  Dopant Site-Selectivity and Cation Nonstoichiometry. J. Wu, R. A. Davies, M. S. Islam, and, and S. M. Haile. Chemistry of Materials 2005 17 (4), 846-851.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:42664
Deposited By: Jonathan Gross
Deposited On:27 Nov 2013 19:58
Last Modified:10 Nov 2021 16:26

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