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Delithiation-induced secondary phase formation in Li-rich cathode materials

Ting, Yin-Ying; Breitung, Ben ORCID iD icon 1; Schweidler, Simon ORCID iD icon 1; Wang, Junbo 1; Eikerling, Michael; Kowalski, Piotr M.; Guillon, Olivier; Kaghazchi, Payam
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)

Abstract:

Li-rich layered oxides can potentially provide high capacity, thereby enhancing energy density as cathode materials in Li-ion batteries. However, one of the main drawbacks is their low cycling stability. It has been proposed that the structural stability of a solid solution compound might be enhanced by exploiting the high-entropy concept. Here, we studied two Li-rich layered oxide cathode materials with multiple cations in their transition metal sites, categorized as medium or high entropy: Li(Li0.2Co0.18Ni0.18Mn0.44)O2 and Li(Li0.2Co0.18Ni0.18Mn0.18Ti0.26)O2. The synthesized materials, however, experienced a large capacity loss during the first charge/discharge cycle. We performed first-principles calculations to understand the mechanism behind the capacity fading and discovered significant structural changes in both systems. Specifically, we observed extensive Li/Ni interchange, migration of transition metal ions to Li sites, and formation of secondary phases. For the Ti-containing material, which shows a larger capacity fade than the other system, we even observed the formation of a spinel phase. The computed enthalpies of secondary phase formation reactions exhibit large negative values. ... mehr

Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 09.12.2024
Sprache Englisch
Identifikator ISSN: 2050-7488, 2050-7496
KITopen-ID: 1000176550
HGF-Programm 43.31.02 (POF IV, LK 01) Devices and Applications
Erschienen in Journal of Materials Chemistry A
Verlag Royal Society of Chemistry (RSC)
Band 12
Heft 47
Seiten 33268–33276
Nachgewiesen in Dimensions
Web of Science
OpenAlex
Scopus
Globale Ziele für nachhaltige Entwicklung Ziel 7 – Bezahlbare und saubere Energie

Verlagsausgabe §
DOI: 10.5445/IR/1000176550
Veröffentlicht am 22.11.2024
Originalveröffentlichung
DOI: 10.1039/D4TA06030J
Scopus
Zitationen: 1
Web of Science
Zitationen: 1
Dimensions
Zitationen: 1
Seitenaufrufe: 44
seit 22.11.2024
Downloads: 16
seit 29.11.2024
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