Monolayer 1 T-Phase TaSe2 for High-Performance Li+ and Na+ storage

Developing novel and high-performance anode materials as lithium-ion (Li + ) and sodium-ion (Na + ) hosts is urgent. Herein, a novel conductive two-dimensional (2D) 1 T-phase TaSe 2 (1 T-TaSe 2 ) is proposed firstly as a promising anode material for Li + and Na + storage based on density functional...

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Bibliographic Details
Published in:Journal of solid state electrochemistry 2024-02, Vol.28 (2), p.517-523
Main Authors: Wang, Fei, Dong, Xiaoyu, Liu, Jieqian, Mao, Jian
Format: Article
Language:English
Subjects:
Analytical Chemistry
Anodes
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Condensed Matter Physics
Density functional theory
Diffusion barriers
Electrochemistry
Electrode materials
Energy Storage
Lithium ions
Mechanical properties
Original Paper
Physical Chemistry
Room temperature
Sodium
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Summary:Developing novel and high-performance anode materials as lithium-ion (Li + ) and sodium-ion (Na + ) hosts is urgent. Herein, a novel conductive two-dimensional (2D) 1 T-phase TaSe 2 (1 T-TaSe 2 ) is proposed firstly as a promising anode material for Li + and Na + storage based on density functional theory (DFT). The 2D 1 T-TaSe 2 is stable at room temperature thermodynamically. The anode material shows high specific capacities of 640 and 480 mAh g −1 for Li + and Na + storage, respectively. Moreover, the energy barrier of Li + and Na + diffusion over the 2D 1 T-TaSe 2 is as low as 0.052 eV and 0.015 eV respectively, suggesting its excellent rate performance. The plateau of open current voltage for Li + and Na + storage is ~ 0.45 V and ~ 0.35 V respectively, ensuring safety and high energy density simultaneously. The possibility of experimental preparation by the top-down approach is also estimated based on its anisotropic mechanical properties. The 2D 1 T-TaSe 2 is a potential high-performance anode material. Graphical Abstract
ISSN:1432-8488
1433-0768
DOI:10.1007/s10008-023-05691-8