Insight into the variations of ABO4 structures: combined experimental and computational studies
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Date
2021-11-23
Journal Title
Journal ISSN
Volume Title
Publisher
Australian Nuclear Science and Technology Organisation
Abstract
The development of carbon-neutral energy-generation is critical to combatting climate change. One such technology
is the development of next-generation ion conductors for solid-oxide fuel cells (SOFCs). SOFCs offer
a more efficient method of extracting energy from hydrogen or hydrocarbon fuels than current combustion
engines due to their one-step chemical process. However, a bottleneck to the large-scale uptake of SOFCs
is the poor performance of the conducting electrolytes that separate the anode from the cathode. Various
ABO4 structures have recently been proposed as solid electrolyte candidates in SOFCs, with increased hightemperature
ionic conductivity being measured in chemically doped LaNbO4. However, the various phase
transitions of these materials within the operational temperature of SOFCs makes them non-ideal.
To understand the effects of chemical doping on the structure and electrochemical properties, several complex
ABO4 structures have been investigated. In this work, we present the solid-solution series Ln(Nb1xTax)O4
(Ln = La-Lu). Using a combination of synchrotron X-ray and neutron powder diffraction methods, these
studies have revealed several anomalies across the series. The structures appear to be sensitive to the size
of the Ln cation and their synthesis conditions, with a difference in ionic conduction performance being
observed. This experimental data has been further reinforced by ground state energy calculations performed
using density functional theory. This is a landmark accomplishment that has not been previously used in
similarly studied structures. These insights can be used in the development and engineering of novel and
advanced electrolyte materials for SOFCs. © The Authors
Description
Keywords
Experiment results, Carbon neutralityy, Energy, Climatic change, Electric conductors, Hydrogen fuels, Combustion, Engines
Citation
Mullens, B., Saura-Múzquiz, M., Marlton, F., Brand, H., Avdeev, M., & Kennedy, B. (2021). Insight into the variations of ABO4 structures: combined experimental and computational studies. Presentation to the ANSTO User Meeting 2021, 24-26 November, Online. Retrieved from: https://events01.synchrotron.org.au/event/146/contributions/4297/contribution.pdf