Exploring battery cathode materials in the Li-Ni-O phase diagrams using structure prediction

The Li-Ni-O phase diagram contains several electrochemically active ternary phases. Many compositions and structures in this phase space can easily be altered by (electro-)chemical processes, yielding many more (meta-)stable structures with interesting properties. In this study, we use ab initio ran...

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Bibliographic Details
Published in:JPhys Energy 2023-07, Vol.5 (3), p.35005
Main Authors: Cen, Jiayi, Zhu, Bonan, Scanlon, David O
Format: Article
Language:English
Subjects:
ab initio random structure searching
Cathodes
Chemical reactions
Convexity
density functional theory
Dynamic stability
Electrode materials
Jahn-Teller effect
lithium-ion batteries
Phase diagrams
Phases
random structure searching
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Summary:The Li-Ni-O phase diagram contains several electrochemically active ternary phases. Many compositions and structures in this phase space can easily be altered by (electro-)chemical processes, yielding many more (meta-)stable structures with interesting properties. In this study, we use ab initio random structure searching (AIRSS) to accelerate materials discovery of the Li-Ni-O phase space. We demonstrate that AIRSS can efficiently explore structures (e.g. LiNiO 2 ) displaying dynamic Jahn-Teller effects. A thermodynamically stable Li 2 Ni 2 O 3 phase which reduces the thermodynamic stability window of LiNiO 2 was discovered. AIRSS also encountered many dynamically stable structures close to the convex hull. Therefore, we confirm the presence of metastable Li-Ni-O phases by revealing their structures and properties. This work will allow Li-Ni-O phases to be more easily identified in future experiments and help to combat the challenges in synthesizing Li-Ni-O phases.
ISSN:2515-7655
2515-7655
DOI:10.1088/2515-7655/acdd9c