Hostname: page-component-cd9895bd7-mkpzs Total loading time: 0 Render date: 2024-12-27T02:16:16.380Z Has data issue: false hasContentIssue false
  • English
  • Français

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.
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[1] Subramanian, M. A., Aravamudan, G., and Rao, G. V. S., Prog. Solid State Chem. 15, 55 (1983).Google Scholar
[2] Haynes, D. J. et al. ., Catal. Today 136, 206 (2008).Google Scholar
[3] Tong, Y. P. et al. ., J. Alloy Compd. 465, 280 (2008).Google Scholar
[4] Rao, K. K. et al. ., Mater. Lett. 54, 205 (2002).Google Scholar
[5] Seo, J. W. et al. ., Appl. Phys. Lett. 83, 5211 (2003).Google Scholar
[6] http://cmp.univie.ac.at.Google Scholar
[7] Pruneda, J. M., and Artacho, E., Phys. Rev. B 72, 085107 (2005).Google Scholar
[8] Liu, B. et al. ., Acta Mater. 55, 2949 (2007).Google Scholar
[9] Uno, M. et al. ., J. Alloy Compd. 420, 291 (2006).Google Scholar
[10] Noguera, C., J. Phys.: Condens. Matter 12, R367 (2000).Google Scholar
[11] Mastrikov, Y. A. et al. ., Surf. Sci. 603, 326 (2009).Google Scholar
[12] http://webbook.nist.gov/chemistry, (New parameter fit 2009. G(0K, 1atm)=0.09 eV.).Google Scholar
[13] Sherwood, D., and Emmanuel, B., Cryst. Growth Des. 6, 1415 (2006).Google Scholar