TY  - EJOU
AU  - Tan, Minghui 
AU  - Wang, Fei 
AU  - Yuan, Shan 
AU  - Li, Xinli 
AU  - Gao, Jingxia 
AU  - Zhang, Jinping 
AU  - Zhang, Yong 
AU  - Shi, Lei 

TI  - Research on Selenide Anode Materials for Alkali Metal Ion Batteries Based on First Principles
T2  - Chalcogenide Letters

PY  - 
VL  - 
IS  - 
SN  - 1584-8663

AB  - 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 (MoSe<sub>2</sub>, TiSe<sub>2</sub>), Janus structures (VSeTe, WSSe), transition metal carboselenides (Zr<sub>2</sub>Se<sub>2</sub>C, Sc<sub>2</sub>Se<sub>2</sub>C), multi-anion bridged phosphoselenides (MoScP<sub>2</sub>Se<sub>6</sub>), main-group element layered selenides (Si<sub>2</sub>Se<sub>2</sub>, SiSe<sub>2</sub>, β-GeSe, γ-GeSe, β-CSe, GeSeNS, SnS<sub>2(1</sub><sub>−x</sub><sub>)</sub>Se<sub>2</sub><sub>x</sub>), 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.
KW  - First principles; selenide; alkali metal ion battery; anode material

DO  - 10.32604/cl.2026.088891