Defects, dopants, and protons in LaNbO4


Mather, G. C., Fisher, C. A. J. and Islam, M. S., 2010. Defects, dopants, and protons in LaNbO4. Chemistry of Materials, 22 (21), pp. 5912-5917.

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Simulation methods have been used to investigate the energetics of defect formation, dopant solution, water incorporation, and defect clustering in the high-temperature proton conductor LaNbO4. The interatomic potential model successfully reproduces the observed tetragonal scheelite-type structure of LaNbO4. Formation of an oxygen vacancy, required for protonation, is accompanied by significant local relaxation leading to an [Nb 2O7]4- group. The most favorable dopant solution energies are found for Ca2+ and Sr2+ on the La site. Dopant-vacancy association is predicted to occur for a wide range of divalent dopants on the La site and tetravalent dopants on the Nb site. Dopant-proton association is also predicted to occur for the range of dopants studied. The lowest M/ - OH• binding energy is found for Ca, which is commonly used in compositions displaying the highest proton conductivities so far reported in the LaNbO4 system.


Item Type Articles
CreatorsMather, G. C., Fisher, C. A. J. and Islam, M. S.
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DepartmentsFaculty of Science > Chemistry
ID Code21839


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