The Ni/Li Disordering Evolution Mechanisms in Ni-Based Layered Cathode Materials: Insights from First-Principles Calculations

Abstract

The origin of Ni/Li disordering in Ni-based layered cathode materials is investigated using first-principles calculations. The correlation between interlayer distance, Li vacancies, valence state, ionic radius, coordination polyhedron size, and Ni/Li disordering is determined. Existing Ni/Li disordering accelerates further degradation of such disordering. The synergistic migration of Li and Ni significantly reduces migration energy, which is proposed as the key evolution mechanism driving Ni/Li disordering during synthesis and charge-discharge cycles.

Supplementary files

Article information

Article type
Communication
Submitted
21 Mar 2025
Accepted
29 Apr 2025
First published
30 Apr 2025

Chem. Commun., 2025, Accepted Manuscript

The Ni/Li Disordering Evolution Mechanisms in Ni-Based Layered Cathode Materials: Insights from First-Principles Calculations

F. Ning, H. Zhang, J. Dai, X. Liu, S. Lu and J. Yi, Chem. Commun., 2025, Accepted Manuscript , DOI: 10.1039/D5CC01614B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements