Open Access

Research on Selenide Anode Materials for Alkali Metal Ion Batteries Based on First Principles

Minghui Tan^1,2, Fei Wang^2,*, Shan Yuan^1,2, Xinli Li¹, Jingxia Gao², Jinping Zhang^2,*, Yong Zhang², Lei Shi³
1 School of Materials Science and Engineering, Henan University of Science and Technology, Luoyang, China
2 Faculty of Engineering, Huanghe Science and Technology College, Zhengzhou, China
3 Henan Zhongfu Industrial Co., Ltd., Gongyi, China
* Corresponding Author: Fei Wang. Email: ; Jinping Zhang. Email:
(This article belongs to the Special Issue: New Horizons in Structural Design and Experimental Synthesis of Chalcogenide-based Materials for Energy Storage and Conversion)

Chalcogenide Letters https://doi.org/10.32604/cl.2026.088891

Received 16 July 2026; Accepted 27 August 2026; Published online 02 September 2026

Abstract

Li/Na/K-ion batteries show huge potential in next-generation energy storage systems, but the limited theoretical capacity of commercial graphite anodes and the relatively large radius of Na/K ions seriously restrict further development, making it urgent to develop new high-performance anode materials. This article begins with the research hotspots of selenide anode materials and systematically reviews the applications of DFT calculations in the field of Li/Na/K-ion battery selenide anodes, covering transition metal dichalcogenides (MoSe₂, TiSe₂), Janus structures (VSeTe, WSSe), transition metal carboselenides (Zr₂Se₂C, Sc₂Se₂C), multi-anion bridged phosphoselenides (MoScP₂Se₆), main-group element layered selenides (Si₂Se₂, SiSe₂, β-GeSe, γ-GeSe, β-CSe, GeSeNS, SnS_2(1−x)Se_2x), as well as selenide-based heterostructure composites. Specifically, atomic-scale simulations offer deep insights into how alkali metal ions are adsorbed, their diffusion paths, and the evolution of their electronic structures, providing theoretical guidance for the rational design of high-performance selenide anode materials. And we also systematically compared the theoretical predictions with experimental verification, looked at how the calculated theoretical capacity matched up with the experimental test values and the deviations, analyzed the reasons for those deviations, and summarized the main factors that hinder the experiments. Lastly, this article also looks ahead to the development of simulation studies on selenide anode materials, including using machine learning to speed up material screening, full-cell simulations, studies of multi-ion co-storage mechanisms and so on.

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Keywords

First principles; selenide; alkali metal ion battery; anode material

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