Mapping the composition-property relationship of sodium cathode materials with materiomics

• Published in: Nano energy Vol. 137; p. 110814
• Main Authors: Hong, Yingbin, Lin, Hongbin, Zhang, Leyi, Zhang, Jingbo, Ye, Xianbin, Qian, Liu, Xiong, Dejun, Yao, Hu-rong, Zheng, Lituo, Hong, Zhensheng
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.05.2025
• Subjects: Layered material; Materiomics; Na-ion batteries; Pseudoternary system; Layered material; Materiomics; Pseudoternary system; Na-ion batteries
• ISSN: 2211-2855
• DOI: 10.1016/j.nanoen.2025.110814

Sodium-based NaTMO2 layered materials have been recognized as a momentous cathode for Na-ion batteries (NIBs). The type and ratio of transition metals are crucial to the structure and sodium storage performance. However, most studies reported so far are rather arbitrary and random, focusing on a specific point of interested ratio, thus lacking consistency and systematicness to understand their composition-property relationship. This paper presents a comprehensive and systematic investigation using NaNixMnyFezO2 (NMF) materials as research subject, employing a materiomics approach to construct pseudo-ternary diagrams of various properties and elucidate the roles of individual elements. Unique mertis and drawbacks of each element, including those previously undiscovered, are presented and discussed. For example, moderately elevated iron content can greatly boost the reversible capacity, despite common belief that this leads to cation migration and irreversible structure damage. Representative elemental ratios are selected for characterization and calculation, in order to correlate the elemental ratios to the structural properties (including electronic structure, energy level, crystal parameters, sodium ion transport properties, structural stability, etc.) and electrochemical properties (capacity, rate, cycling, etc.). A library of NMF materials with different elemental ratios is built to predict and rationally design NMF materials, and NMF materials with different transition metal ratios can be selected to meet the requirements (cycle life, capacity, rate capability, etc.) of various application scenarios. Moreover, the cathode's thermal stability and high-temperature cycling stability are evaluated for their suitability for practical applications. [Display omitted] •A systematic materiomics investigation is conducted with NaNixMnyFezO2 materials.•Pseudo-ternary diagrams are constructed to elucidate the roles of each elements.•Unique mertis and drawbacks of each element are presented and discussed.•A library of NMF materials is built to predict and rationally design materials.•Different materials can be selected to meet the requirements of various scenarios.