High proton conductivity in β-Ba2ScAlO5 enabled by octahedral and intrinsically oxygen-deficient layers

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dc.contributor.authorMurakami, Ten_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorMorikawa, Ren_AU
dc.contributor.authorHester, JRen_AU
dc.contributor.authorYashima, Men_AU
dc.date.accessioned2023-08-04T01:55:52Zen_AU
dc.date.available2023-08-04T01:55:52Zen_AU
dc.date.issued2022-12-19en_AU
dc.date.statistics2023-01-12en_AU
dc.descriptionThis is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.en_AU
dc.description.abstractProton conductors are promising materials for clean energy, but most available materials exhibit sufficient conductivity only when chemically substituted to create oxygen vacancies, which often leads to difficulty in sample preparation and chemical instability. Recently, proton conductors based on hexagonal perovskite-related oxides have been attracting attention as they exhibit high proton conductivity even without the chemical substitutions. However, their conduction mechanism has been elusive so far. Herein, taking three types of oxides with different stacking patterns of oxygen-deficient layers (β-Ba2ScAlO5, α-Ba2Sc0.83Al1.17O5, and BaAl2O4) as examples, the roles of close-packed double-octahedral layers and oxygen-deficient layers in proton conduction are shown. It is found that “undoped” β-Ba2ScAlO5, which adopts a structure having alternating double-octahedral layer and double-tetrahedral layer with intrinsically oxygen-deficient hexagonal BaO (h') layer, shows high proton conductivity (≈10−3 S cm−1 above 300 °C), comparable to representative proton conductors. In contrast, the structurally related oxides α-Ba2Sc0.83Al1.17O5 and BaAl2O4 exhibit lower conductivity. Ab initio molecular dynamics simulations revealed that protons in β-Ba2ScAlO5 migrate through the double-octahedral layer, while the h′ layer plays the role of a “proton reservoir” that supplies proton carriers to the proton-conducting double-octahedral layers. The distinct roles of the two layers in proton conduction provide a strategy for developing high-performance proton conductors. © 2022 The Authors. Advanced Functional Materials published by Wiley-VCH GmbH.en_AU
dc.description.sponsorshipThe authors express special thanks to Dr. K. Fujii for the arrangements of neutron-diffraction experiments and helpful discussions. The authors acknowledge Kojundo Chemical Laboratory Co., Ltd. for providing raw materials and arranging the ICP-AES analyses. The authors acknowledge also Shin-Etsu Chemical Co., Ltd. for providing raw materials. The authors also acknowledge Dr. M. Tada and Prof. S. Ito for performing Raman and IR measurements, respectively. The neutron-diffraction measurements were carried out by the project approval (No.8694) at ANSTO. This work was supported by Grant-in-Aid for Scientific Research (KAKENHI, JP19H00821, JP19K23647, JP21K18182, JP21K14701) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan, Adaptable and Seamless Technology Transfer Program through Target-driven R&D (A-STEP) from the Japan Science and Technology Agency (JST) Grant Number JPMJTR22TC, and JSPS Core-to-Core Programs, A. Advanced Research Networks (Solid Oxide Interfaces for Faster Ion Transport; Mixed Anion Research for Energy Conversion [JPJSCCA20200004]), and the Institute for Solid State Physics, the University of Tokyo. T.M. acknowledges the supports from the Izumi Science and Technology Foundation, the Iwatani Naoji Foundation, the Daiichi Kigenso Kagaku Kogyo Co., Ltd., the Hattori Hokokai Foundation and Iketani Science and Technology Foundation. M.A. thanks the support from JSPS: Invitational Fellowship for Research in Japan L19533.en_AU
dc.identifier.articlenumber2206777en_AU
dc.identifier.citationMurakami, T., Avdeev, M., Morikawa, R., Hester, J. R., & Yashima, M. (2019). High proton conductivity in β-Ba2ScAlO5 enabled by octahedral and intrinsically oxygen-deficient layers. Advanced Functional Materials, 33(7), 2206777. doi:10.1002/adfm.202206777en_AU
dc.identifier.issn1616-301Xen_AU
dc.identifier.issue7en_AU
dc.identifier.journaltitleAdvanced Functional Materialsen_AU
dc.identifier.urihttps://doi.org/10.1002/adfm.202206777en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15084en_AU
dc.identifier.volume33en_AU
dc.language.isoenen_AU
dc.publisherJohn Wiley & Sons Inc.en_AU
dc.relation.urihttps://doi.org/10.1002/adfm.202206777en_AU
dc.subjectProton conductivityen_AU
dc.subjectMaterialsen_AU
dc.subjectEnergyen_AU
dc.subjectOxygenen_AU
dc.subjectPerovskitesen_AU
dc.subjectOxidesen_AU
dc.subjectLayersen_AU
dc.titleHigh proton conductivity in β-Ba2ScAlO5 enabled by octahedral and intrinsically oxygen-deficient layersen_AU
dc.typeJournal Articleen_AU
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