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Computational design of a metallic VS2/N-doped graphene nanocomposite anode for multivalent metal-ion batteries.

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Title: Computational design of a metallic VS2/N-doped graphene nanocomposite anode for multivalent metal-ion batteries.
Authors: Hassan, Ahmed Jaber1,2 (AUTHOR), Tim, Chan Kar1,3 (AUTHOR) chankt@upm.edu.my, Pah, Lim Kean1 (AUTHOR), Shah, Nurisya Mohd1,3 (AUTHOR), Halim, Umair Abdul4 (AUTHOR), Noor, Nurfarhana Mohd1 (AUTHOR), Razak, Wan Mohammad Zulkarnain Bin Abdul1 (AUTHOR)
Source: Journal of Materials Science. Apr2026, Vol. 61 Issue 13, p8788-8809. 22p.
Subjects: Negative electrode, Nanocomposite materials, Graphene, Heterostructures, Energy storage, Ion mobility, Density functional theory
Abstract: The rational design of advanced anode materials is central to overcoming the limitations of conventional lithium-, sodium-, and magnesium-ion batteries. Here, we propose and systematically investigate a novel VS₂/nitrogen-doped graphene (VS₂/NGr) nanocomposite using density functional theory (DFT). The heterostructure exhibits a negative formation energy (− 0.025 eV), confirming thermodynamic stability, while nitrogen doping enhances interfacial coupling and charge redistribution. Electronic analysis reveals intrinsic metallic conductivity, and mechanical simulations demonstrate outstanding 2D stiffness (502.9 N/m) and stretchability, ensuring robustness during cycling. Electrochemical evaluations demonstrate strong ion adsorption and ultralow diffusion barriers of 0.16 eV (Li⁺, Na⁺) and 0.32 eV (Mg2⁺), enabling rapid and selective ion transport. The system achieves average open-circuit voltages of 0.70 V (Li), 0.55 V (Na), and 0.15 V (Mg), with corresponding theoretical specific capacities of 1153, 961, and 1922 mA·h·g⁻1, respectively. These results demonstrate superior performance compared to pristine VS₂, graphene, and many reported 2D heterostructures. Collectively, these findings position VS₂/NGr as a robust, high-capacity, and rate-capable anode, and highlight heteroatom doping and van der Waals engineering as effective strategies for designing next-generation energy storage systems. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Materials Science is the property of Springer Nature 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.)
Database: Engineering Source
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Header DbId: egs
DbLabel: Engineering Source
An: 192202450
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Computational design of a metallic VS<subscript>2</subscript>/N-doped graphene nanocomposite anode for multivalent metal-ion batteries.
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  Data: <searchLink fieldCode="AR" term="%22Hassan%2C+Ahmed+Jaber%22">Hassan, Ahmed Jaber</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Tim%2C+Chan+Kar%22">Tim, Chan Kar</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<i> chankt@upm.edu.my</i><br /><searchLink fieldCode="AR" term="%22Pah%2C+Lim+Kean%22">Pah, Lim Kean</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Shah%2C+Nurisya+Mohd%22">Shah, Nurisya Mohd</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Halim%2C+Umair+Abdul%22">Halim, Umair Abdul</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Noor%2C+Nurfarhana+Mohd%22">Noor, Nurfarhana Mohd</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Razak%2C+Wan+Mohammad+Zulkarnain+Bin+Abdul%22">Razak, Wan Mohammad Zulkarnain Bin Abdul</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Materials+Science%22">Journal of Materials Science</searchLink>. Apr2026, Vol. 61 Issue 13, p8788-8809. 22p.
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  Data: <searchLink fieldCode="DE" term="%22Negative+electrode%22">Negative electrode</searchLink><br /><searchLink fieldCode="DE" term="%22Nanocomposite+materials%22">Nanocomposite materials</searchLink><br /><searchLink fieldCode="DE" term="%22Graphene%22">Graphene</searchLink><br /><searchLink fieldCode="DE" term="%22Heterostructures%22">Heterostructures</searchLink><br /><searchLink fieldCode="DE" term="%22Energy+storage%22">Energy storage</searchLink><br /><searchLink fieldCode="DE" term="%22Ion+mobility%22">Ion mobility</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The rational design of advanced anode materials is central to overcoming the limitations of conventional lithium-, sodium-, and magnesium-ion batteries. Here, we propose and systematically investigate a novel VS₂/nitrogen-doped graphene (VS₂/NGr) nanocomposite using density functional theory (DFT). The heterostructure exhibits a negative formation energy (− 0.025 eV), confirming thermodynamic stability, while nitrogen doping enhances interfacial coupling and charge redistribution. Electronic analysis reveals intrinsic metallic conductivity, and mechanical simulations demonstrate outstanding 2D stiffness (502.9 N/m) and stretchability, ensuring robustness during cycling. Electrochemical evaluations demonstrate strong ion adsorption and ultralow diffusion barriers of 0.16 eV (Li⁺, Na⁺) and 0.32 eV (Mg2⁺), enabling rapid and selective ion transport. The system achieves average open-circuit voltages of 0.70 V (Li), 0.55 V (Na), and 0.15 V (Mg), with corresponding theoretical specific capacities of 1153, 961, and 1922 mA·h·g⁻1, respectively. These results demonstrate superior performance compared to pristine VS₂, graphene, and many reported 2D heterostructures. Collectively, these findings position VS₂/NGr as a robust, high-capacity, and rate-capable anode, and highlight heteroatom doping and van der Waals engineering as effective strategies for designing next-generation energy storage systems. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Materials Science is the property of Springer Nature 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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RecordInfo BibRecord:
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        Value: 10.1007/s10853-026-12364-0
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        Text: English
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        PageCount: 22
        StartPage: 8788
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      – SubjectFull: Negative electrode
        Type: general
      – SubjectFull: Nanocomposite materials
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      – SubjectFull: Graphene
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      – SubjectFull: Heterostructures
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      – SubjectFull: Energy storage
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      – SubjectFull: Ion mobility
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      – SubjectFull: Density functional theory
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      – TitleFull: Computational design of a metallic VS2/N-doped graphene nanocomposite anode for multivalent metal-ion batteries.
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            NameFull: Hassan, Ahmed Jaber
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            – D: 01
              M: 04
              Text: Apr2026
              Type: published
              Y: 2026
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