TiO 6 as a Compensatory Structural Unit in Co‐Free, High‐Ni Layered Oxide for Durable Lithium‐Ion Batteries

ABSTRACT High‐Ni layered oxides are among the most promising cathode materials for lithium‐ion batteries (LIBs) due to their high capacity. However, the reliance on Co, a scarce, expensive, and geographically constrained element, poses challenges to sustainability and large‐scale deployment. In this study, Ti is investigated as a cost‐effective and earth‐abundant substitute for Co in LiNi 1‐x Ti x O 2 (LNTO, x = 0.07 and 0.14), synthesized via a scalable co‐precipitation method. EXAFS analyses indicate that no obvious Jahn–Teller distortion is observed in LNTO‐1, while DFT calculations suggest that Ti substitution modulates the Ni─O electronic interaction and helps reduce the driving force for cooperative Jahn–Teller distortion within the interconnected NiO 6 framework. In addition, it suppresses the detrimental H2–H3 phase transition and reduces internal mechanical stress during cycling. EXAFS and NEXAFS analyses further reveal that TiO 6 octahedra act as compensatory structural units that accommodate lattice strain in both bulk and surface regions, thereby stabilizing the rhombohedral framework. As a result, the optimized LNTO‐1 ( x = 0.07) delivers a high initial discharge capacity of 197.5 mAh g − 1 at 0.05 C and retains 80% capacity after 431 cycles at 0.5 C. This work provides strategic insights for the design of sustainable, high‐performance cobalt‐free Ni‐rich cathodes for next‐generation LIBs.

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Publication Details

Journal
Advanced Science
Published
2026-08-24
DOI
https://doi.org/10.1002/advs.77138
Primary Topic
Advancements in Battery Materials
Type
article
Field-Weighted Citation Impact
0.00

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article

TiO 6 as a Compensatory Structural Unit in Co‐Free, High‐Ni Layered Oxide for Durable Lithium‐Ion Batteries

Alexander Schökel, Michael Merz, Bixian Ying, Verena Naber et al.
Advanced Science
Advancements in Battery Materials
article

TiO 6 as a Compensatory Structural Unit in Co‐Free, High‐Ni Layered Oxide for Durable Lithium‐Ion Batteries

Alexander Schökel, Michael Merz, Bixian Ying, Verena Naber, Zhenjie Teng, Adrian Jonas, Iuliia Mikulska, Yuanming Liu, Katja Frenzel, S. Schuppler, Karin Kleiner, Sascha Nowak, Linus Voigt, Jun Wang, Peter Nagel, Honghong Tian, Charlotte von Petersdorff‐Campen, Lena K. Mathies, Rommel T. Tolla, Martin Winter
article en

Abstract

ABSTRACT High‐Ni layered oxides are among the most promising cathode materials for lithium‐ion batteries (LIBs) due to their high capacity. However, the reliance on Co, a scarce, expensive, and geographically constrained element, poses challenges to sustainability and large‐scale deployment. In this study, Ti is investigated as a cost‐effective and earth‐abundant substitute for Co in LiNi 1‐x Ti x O 2 (LNTO, x = 0.07 and 0.14), synthesized via a scalable co‐precipitation method. EXAFS analyses indicate that no obvious Jahn–Teller distortion is observed in LNTO‐1, while DFT calculations suggest that Ti substitution modulates the Ni─O electronic interaction and helps reduce the driving force for cooperative Jahn–Teller distortion within the interconnected NiO 6 framework. In addition, it suppresses the detrimental H2–H3 phase transition and reduces internal mechanical stress during cycling. EXAFS and NEXAFS analyses further reveal that TiO 6 octahedra act as compensatory structural units that accommodate lattice strain in both bulk and surface regions, thereby stabilizing the rhombohedral framework. As a result, the optimized LNTO‐1 ( x = 0.07) delivers a high initial discharge capacity of 197.5 mAh g − 1 at 0.05 C and retains 80% capacity after 431 cycles at 0.5 C. This work provides strategic insights for the design of sustainable, high‐performance cobalt‐free Ni‐rich cathodes for next‐generation LIBs.

Advanced Science
Karlsruhe Institute of Technology (DE), Physikalisch-Technische Bundesanstalt (DE), Battery Park (US), Deutsches Elektronen-Synchrotron DESY (DE), Diamond Light Source (GB), Southern University of Science and Technology (CN), Augenstern (DE), Tsinghua–Berkeley Shenzhen Institute (CN), Kerntechnische Entsorgung Karlsruhe (Germany) (DE), Helmholtz-Institute Münster (DE)
European Partnership on Metrology, Bundesministerium für Bildung und Forschung
Responsible consumption and production
Openalex Percentile: Top 19%
Advancements in Battery Materials
DOIOpen Access PDFOpenAlex
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