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Theoretical study on HfTe2 monolayer as anode material for Li, Na and K ion battery.

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Title: Theoretical study on HfTe2 monolayer as anode material for Li, Na and K ion battery.
Authors: Feng, Jiying1 (AUTHOR), Huang, Wansu2 (AUTHOR), Li, Xiangchao3 (AUTHOR) xiaobaishu101@163.com
Source: Molecular Physics. Mar2026, Vol. 124 Issue 6, p1-12. 12p.
Subjects: Negative electrode, Ab-initio calculations, Sodium ion batteries, Lithium-ion batteries, Ion energy, Ion mobility
Abstract: Rechargeable ion batteries (IBs) frequently encounter dual constraints regarding power density and energy density in practical applications. In recent years, lithium-ion, sodium-ion and potassium-ion batteries have emerged as significant areas of research due to their distinct advantages in energy storage. However, the advancement of high-performance anode materials continues to pose challenges. In this study, the first-principles calculation method was used to systematically study the performance of HfTe2 single-layer materials as anodes for Li, Na and K ion batteries. Through the calculation of ion adsorption energies and diffusion characteristics, it was determined that lithium ions exhibit superior adsorption stability, whereas sodium and potassium ions demonstrate notably low diffusion barriers. Importantly, this material reveals a theoretical specific capacity of up to 494.36 mAh/g for Li/Na/K ions, indicating substantial potential for energy storage. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:Rechargeable ion batteries (IBs) frequently encounter dual constraints regarding power density and energy density in practical applications. In recent years, lithium-ion, sodium-ion and potassium-ion batteries have emerged as significant areas of research due to their distinct advantages in energy storage. However, the advancement of high-performance anode materials continues to pose challenges. In this study, the first-principles calculation method was used to systematically study the performance of HfTe2 single-layer materials as anodes for Li, Na and K ion batteries. Through the calculation of ion adsorption energies and diffusion characteristics, it was determined that lithium ions exhibit superior adsorption stability, whereas sodium and potassium ions demonstrate notably low diffusion barriers. Importantly, this material reveals a theoretical specific capacity of up to 494.36 mAh/g for Li/Na/K ions, indicating substantial potential for energy storage. [ABSTRACT FROM AUTHOR]
ISSN:00268976
DOI:10.1080/00268976.2025.2560992