Minghui Tan1,2, Fei Wang2,*, Shan Yuan1,2, Xinli Li1, Jingxia Gao2, Jinping Zhang2,*, Yong Zhang2, Lei Shi3
Chalcogenide Letters, Vol.23, No.8, 2026, DOI:10.32604/cl.2026.088891
- 18 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, SnS2(1−x)Se2x), as well… More >