Insight into the variations of ABO4 structures: combined experimental and computational studies

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dc.contributor.authorMullens, BGen_AU
dc.contributor.authorSaura-Múzquiz, Men_AU
dc.contributor.authorMarlton, FPen_AU
dc.contributor.authorBrand, HEAen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorKennedy, BJen_AU
dc.date.accessioned2024-05-03T01:34:13Zen_AU
dc.date.available2024-05-03T01:34:13Zen_AU
dc.date.issued2021-11-23en_AU
dc.date.statistics2023-04-26en_AU
dc.description.abstractThe 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(Nb1􀀀xTax)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 Authorsen_AU
dc.identifier.citationMullens, 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.pdfen_AU
dc.identifier.conferenceenddate2021-11-26en_AU
dc.identifier.conferencenameANSTO User Meeting 2021, 24-26 Novemberen_AU
dc.identifier.conferenceplaceOnlineen_AU
dc.identifier.conferencestartdate2021-11-24en_AU
dc.identifier.urihttps://events01.synchrotron.org.au/event/146/contributions/4297/contribution.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15577en_AU
dc.language.isoenen_AU
dc.publisherAustralian Nuclear Science and Technology Organisationen_AU
dc.relation.urihttps://events01.synchrotron.org.au/event/146/contributions/4297/contribution.pdfen_AU
dc.subjectExperiment resultsen_AU
dc.subjectCarbon neutralityyen_AU
dc.subjectEnergyen_AU
dc.subjectClimatic changeen_AU
dc.subjectElectric conductorsen_AU
dc.subjectHydrogen fuelsen_AU
dc.subjectCombustionen_AU
dc.subjectEnginesen_AU
dc.titleInsight into the variations of ABO4 structures: combined experimental and computational studiesen_AU
dc.typeConference Presentationen_AU
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