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Stepwise Dopant Selection Process for High-Nickel Layered Oxide Cathodes

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Title
Stepwise Dopant Selection Process for High-Nickel Layered Oxide Cathodes
Author(s)
Kim, D.-H.; Song, J.-H.; Jung, C.-H.; Eum, D.; Kim, B.; Hong, S.-H.; Kisuk Kang
Publication Date
2022-05
Journal
Advanced Energy Materials, v.12, no.18
Publisher
John Wiley and Sons Inc
Abstract
NCM-based lithium layered oxides (LiNi1–x–yCoxMnyO2) have become prevalent cathode materials in state-of-the-art lithium-ion batteries. Higher energy densities can be achieved in these materials by systematically increasing the nickel content; however, this approach commonly results in inferior cycle stability. The poor cycle retention of high-nickel NCM cathodes is generally attributed to chemo-mechanical degradation (e.g., intergranular microcracks), vulnerability to oxygen-gas evolution, and the accompanying rocksalt phase formation via cation mixing. Herein, the feasibility of doping strategies is examined to mitigate these issues and effective dopants for high-nickel NCM cathodes are theoretically identified through a stepwise pruning process based on density functional theory calculations. Specifically, a sequential three-step screening process is conducted for 38 potential dopants to scrutinize their effectiveness in mitigating chemo-mechanical lattice stress, oxygen evolution, and cation mixing at charged states. Using this process, promising dopant species are selected rationally and a silicon-doped LiNi0.92Co0.04Mn0.04O2 cathode is synthesized, which exhibits suppressed lattice expansion/contraction, fewer intergranular microcracks, and reduced rocksalt formation on the surface compared with its undoped counterpart, leading to superior electrochemical performance. Moreover, a comprehensive map of dopants regarding their potential applicability is presented, providing rational guidance for an effective doping strategy for high-nickel NCM cathodes. © 2022 Wiley-VCH GmbH
URI
https://pr.ibs.re.kr/handle/8788114/11978
DOI
10.1002/aenm.202200136
ISSN
1614-6832
Appears in Collections:
Center for Nanoparticle Research(나노입자 연구단) > 1. Journal Papers (저널논문)
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