Defects, dopants, and protons in LaNbO4

Glenn C Mather, Craig A J Fisher, M Saiful Islam

Research output: Contribution to journalArticle

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Abstract

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.
LanguageEnglish
Pages5912-5917
Number of pages6
JournalChemistry of Materials
Volume22
Issue number21
DOIs
StatusPublished - 9 Nov 2010

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Protons
Doping (additives)
Defects
Association reactions
Proton conductivity
Protonation
Oxygen vacancies
Binding energy
Vacancies
Water
Chemical analysis
Temperature

Cite this

Mather, G. C., Fisher, C. A. J., & Islam, M. S. (2010). Defects, dopants, and protons in LaNbO4. Chemistry of Materials, 22(21), 5912-5917. DOI: 10.1021/cm1018822

Defects, dopants, and protons in LaNbO4. / Mather, Glenn C; Fisher, Craig A J; Islam, M Saiful.

In: Chemistry of Materials, Vol. 22, No. 21, 09.11.2010, p. 5912-5917.

Research output: Contribution to journalArticle

Mather, GC, Fisher, CAJ & Islam, MS 2010, 'Defects, dopants, and protons in LaNbO4' Chemistry of Materials, vol 22, no. 21, pp. 5912-5917. DOI: 10.1021/cm1018822
Mather GC, Fisher CAJ, Islam MS. Defects, dopants, and protons in LaNbO4. Chemistry of Materials. 2010 Nov 9;22(21):5912-5917. Available from, DOI: 10.1021/cm1018822
Mather, Glenn C ; Fisher, Craig A J ; Islam, M Saiful. / Defects, dopants, and protons in LaNbO4. In: Chemistry of Materials. 2010 ; Vol. 22, No. 21. pp. 5912-5917
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