Layered iron dichalcogenides with high ion mobility and capacity as promising anode materials for alkali metal-ion batteries: A first-principles study

Yao Wang,Qifan Xie,Jinsen Zhang,Jianhui Zheng,Jianwei Nai,Tiefeng Liu,Yujing Liu,Xinyong Tao

Computational Materials Science（2022）

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摘要

•Layered FeX2 (X = S, Se, Te) have been characterized for alkali metal-ion batteries.•The specific capacity for FeS2 monolayer is 893.6 mAh g−1 in Na-ion batteries.•The open-circuit voltage for FeS2 monolayer is 0.39 V in Na-ion batteries.•The diffusion barrier of Na-ion on FeX2 monolayers is only 0.08 eV.

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关键词

Iron dichalcogenides,Alkali metal-ion batteries,Two-dimensional materials,Anodes,First-principles calculations

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