Journal Article

FZJ-2024-01651

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Doping‐Induced Surface and Grain Boundary Effects in Ni‐Rich Layered Cathode Materials

Kuo, L.-Y. ; Roitzheim, C.FZJ* ; Valencia, H.FZJ* ; Mayer, J.FZJ* ; Möller, S.FZJ* ; Myung, S.-T. ; Finsterbusch, M.FZJ* ; Guillon, O.FZJ* ; Fattakhova-Rohlfing, D.FZJ* ; Kaghazchi, P. (Corresponding author)FZJ*

2024
Wiley-VCH Weinheim

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Please use a persistent id in citations: doi:10.1002/smll.202307678  doi:10.34734/FZJ-2024-01651

Abstract: AbstractIn this work, the effects of dopant size and oxidation state on the structure and electrochemical performance of LiNi0.8Co0.1Mn0.1O2 (NCM811) are investigated. It is shown that doping with boron (B) which has a small ionic radius and an oxidation state of 3+, leads to the formation of a boron oxide-containing surface coating (probably Li3BO3), mainly on the outer surface of the secondary particles. Due to this effect, boron only slightly affects the size of the primary particle and the initial capacity, but significantly improves the capacity retention. On the other hand, the dopant ruthenium (Ru) with a larger ionic radius and a higher oxidation state of 5+ can be stabilized within the secondary particles and does not experience a segregation to the outer agglomerate surface. However, the Ru dopant preferentially occupies incoherent grain boundary sites, resulting in smaller primary particle size and initial capacity than for the B-doped and pristine NCM811. This work demonstrates that a small percentage of dopant (2 mol%) cannot significantly affect bulk properties, but it can strongly influence the surface and/or grain boundary properties of microstructure and thus the overall performance of cathode materials.

Note: granted through JARA-HPC on the supercomputer JURECA (evtl. müssen beide Angaben noch hinzugefügt werden!)

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Contributing Institute(s):

1. Materialwissenschaft u. Werkstofftechnik (ER-C-2)
2. Werkstoffsynthese und Herstellungsverfahren (IEK-1)

Research Program(s):

1. 5353 - Understanding the Structural and Functional Behavior of Solid State Systems (POF4-535) (POF4-535)
2. 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 ; DEAL Wiley ; Essential Science Indicators ; IF >= 10 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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