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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]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 192657069
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PubTypeId: academicJournal
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  Data: Theoretical study on HfTe<subscript>2</subscript> monolayer as anode material for Li, Na and K ion battery.
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  Data: <searchLink fieldCode="AR" term="%22Feng%2C+Jiying%22">Feng, Jiying</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Wansu%22">Huang, Wansu</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Xiangchao%22">Li, Xiangchao</searchLink><relatesTo>3</relatesTo> (AUTHOR)<i> xiaobaishu101@163.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Mar2026, Vol. 124 Issue 6, p1-12. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Negative+electrode%22">Negative electrode</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Sodium+ion+batteries%22">Sodium ion batteries</searchLink><br /><searchLink fieldCode="DE" term="%22Lithium-ion+batteries%22">Lithium-ion batteries</searchLink><br /><searchLink fieldCode="DE" term="%22Ion+energy%22">Ion energy</searchLink><br /><searchLink fieldCode="DE" term="%22Ion+mobility%22">Ion mobility</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1080/00268976.2025.2560992
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      – Code: eng
        Text: English
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        PageCount: 12
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    Subjects:
      – SubjectFull: Negative electrode
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Sodium ion batteries
        Type: general
      – SubjectFull: Lithium-ion batteries
        Type: general
      – SubjectFull: Ion energy
        Type: general
      – SubjectFull: Ion mobility
        Type: general
    Titles:
      – TitleFull: Theoretical study on HfTe2 monolayer as anode material for Li, Na and K ion battery.
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            NameFull: Feng, Jiying
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            NameFull: Huang, Wansu
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            NameFull: Li, Xiangchao
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            – D: 15
              M: 03
              Text: Mar2026
              Type: published
              Y: 2026
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              Value: 124
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