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Surface Properties, Crystal Morphology, and Reactivity of La2Zr2O7-based Cathode Infiltrate in Solid Oxide Fuel Cells: A Theoretical Study

Published online by Cambridge University Press:  10 August 2011

Yves A. Mantz
Yves A. Mantz*
Affiliation:
U.S. Department of Energy, National Energy Technology Laboratory, 3610 Collins Ferry Road and PO Box 880, Morgantown, WV 26507, U.S.A.
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Abstract

Selected properties of the lanthanum zirconate (La2Zr2O7, LZ) low-index faces, representing the first theoretical attempt to characterize the surfaces of a pyrochlore oxide, as well as oxygen (O2) interacting with LZ are predicted at the level of density-functional theory. All possible surface terminations formed by cleaving a perfect crystal are considered, as well as selected defective surfaces. After deriving the expression for the free energy of an LZ surface, surface free energies are computed. The most stable surfaces are identified, and it is suggested how to refine the ratios of surface free energies for comparison to experimental results obtained by the analysis of x-ray diffraction (XRD) patterns. The interaction of O2 with selected faces is examined. A strong dependence of the binding energy on surface oxygen content is predicted.

Keywords

catalyticoxideelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1327: Symposium G – Complex Oxide Materials for Emerging Energy Technologies , 2011 , mrss11-1327-g05-10
Copyright
Copyright © Materials Research Society 2011

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References

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