Journal Article

FZJ-2022-01011

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Boron in Ni-Rich NCM811 Cathode Material: Impact on Atomic and Microscale Properties

Roitzheim, C.FZJ* ; Kuo, L.-Y.FZJ* ; Sohn, Y. J.FZJ* ; Finsterbusch, M. (Corresponding author)FZJ* ; Möller, S.FZJ* ; Sebold, D.FZJ* ; Valencia, H.FZJ*RWTH* ; Meledina, M.FZJ* ; Mayer, J.FZJ* ; Breuer, U.FZJ* ; Kaghazchi, P.FZJ* ; Guillon, O.FZJ* ; Fattakhova-Rohlfing, D.FZJ*

2022
ACS Publications Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/31079  doi:10.1021/acsaem.1c03000

Abstract: Doping of Ni-rich cathode active materials with boron is a promising way to improve their cycling stability and mitigate their degradation, but it is still not understood how this effect is achieved and where the boron is located. To receive deeper insights into the impact of doping on atomic and microscale properties, B-doped Li[Ni0.8Co0.1Mn0.1]O2 (NCM811) cathode materials were synthesized by a hydroxide coprecipitation as a model compound to verify the presence and location of boron in B-doped, Ni-rich NCM, as well as its impact on the microstructure and electrochemical properties, by a combined experimental and theoretical approach. Besides X-ray diffraction and Rietveld refinement, DFT calculation was used to find the preferred site of boron absorption and its effect on the NCM lattice parameters. It is found that boron shows a trigonal planar and tetrahedral coordination to oxygen in the Ni layers, leading to a slight increase in lattice parameter c through an electrostatic interaction with Li ions. Therefore, B-doping of NCM811 affects the crystal structure and cation disorder and leads to a change in primary particle size and shape. To experimentally prove that the observations are caused by boron incorporated into the NCM lattice, we detected, quantified, and localized boron in 2 mol % B-doped NCM811 by ion beam analysis and TOF-SIMS. It was possible to quantify boron by NRA with a depth resolution of 2 μm. We found a boron enrichment on the agglomerate surface but also, more importantly, a significant high and constant boron concentration in the interior of the primary particles near the surface, which experimentally verifies that boron is incorporated into the NCM811 lattice.

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Contributing Institute(s):

1. Werkstoffsynthese und Herstellungsverfahren (IEK-1)
2. Materialwissenschaft u. Werkstofftechnik (ER-C-2)
3. Analytik (ZEA-3)

Research Program(s):

1. 1221 - Fundamentals and Materials (POF4-122) (POF4-122)
2. Verbundvorhaben SimCaMat: Modellierung und Synthese verbesserter Kathodenmaterialien (03EK3054A) (03EK3054A)
3. MEET HiEnD III - Materials and Components to Meet High Energy Density Batteries (13XP0258B) (13XP0258B)

Appears in the scientific report 2022

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

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