High Proton Conductivity in β‐Ba<sub>2</sub>ScAlO<sub>5</sub> Enabled by Octahedral and Intrinsically Oxygen‐Deficient Layers

نویسندگان

چکیده

Abstract Proton conductors are promising materials for clean energy, but most available exhibit sufficient conductivity only when chemically substituted to create oxygen vacancies, which often leads difficulty in sample preparation and chemical instability. Recently, proton based on hexagonal perovskite‐related oxides have been attracting attention as they high even without the substitutions. However, their conduction mechanism has elusive so far. Herein, taking three types of with different stacking patterns oxygen‐deficient layers (β‐Ba 2 ScAlO 5 , α‐Ba Sc 0.83 Al 1.17 O BaAl 4 ) examples, roles close‐packed double‐octahedral shown. It is found that “undoped” β‐Ba adopts a structure having alternating layer double‐tetrahedral intrinsically BaO (h ' layer, shows (≈10 −3 S cm −1 above 300 °C), comparable representative conductors. In contrast, structurally related lower conductivity. Ab initio molecular dynamics simulations revealed protons migrate through while h ′ plays role “proton reservoir” supplies carriers proton‐conducting layers. The distinct two provide strategy developing high‐performance

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ژورنال

عنوان ژورنال: Advanced Functional Materials

سال: 2022

ISSN: ['1616-301X', '1616-3028']

DOI: https://doi.org/10.1002/adfm.202206777