Journal Article

FZJ-2024-02406

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures

Grieshammer, S. P. (Corresponding author)FZJ*

2023
RSC Publ. Cambridge

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Please use a persistent id in citations: doi:10.1039/D2CP05978A

Abstract: Melilite type structures of the general composition A3+1+xB2+1−xGa3O7+x/2 provide high oxide ion conductivity for x > 0 due to the presence of mobile oxide interstitials. While the structure can accommodate a variety of A- and B-cations, compositions besides La3+/Sr2+ are rarely investigated and the literature is inconclusive. In this contribution, combinations of A-cations (Ce, La, Nd, Pr, Sm) and B-cations (Mg, Ca, Sr, Ba) are investigated by density functional theory calculations. Two criteria for high ionic conductivity are examined: The variation of the site energies for different configurations and the average migration barriers. Promising combinations of cations are suggested for further investigation.

Note: Weiterer Grant: DFG grant no. GR-5011/1-1

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Contributing Institute(s):

1. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IEK-12)

Research Program(s):

1. 1221 - Fundamentals and Materials (POF4-122) (POF4-122)

Appears in the scientific report 2024

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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