kth.sePublications KTH
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Hydrogen-enriched vanadium-sulfide-hydride Janus monolayer unlocks high-performance anodes for Li/Na/Ca-ion batteries
Sardar Vallabhbhai Natl Inst Technol, Dept Phys, Adv Mat Lab, Surat 395007, India.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-7246-8743
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Properties.ORCID iD: 0000-0002-6794-6744
Indian Inst Technol, Dept Phys, Ropar Rupnagar 140001, Punjab, India.
Show others and affiliations
2026 (English)In: Journal of Energy Storage, ISSN 2352-152X, E-ISSN 2352-1538, Vol. 141, article id 119239Article in journal (Refereed) Published
Abstract [en]

Janus two-dimensional (2D) materials are a unique class of materials with asymmetrically functionalized surfaces. This asymmetry can enable multifunctional applications in fields such as optoelectronics, energy storage, and catalysis. The present study explores the properties of hydrogen-enriched VSH Janus monolayer, derived from VS2 transition metal dichalcogenide, as potential anode material for lithium-, sodium-, and calcium-ion batteries. Using first-principles calculations, we demonstrate that the semiconductor VSH Janus undergoes a transition to a metallic state upon interaction with a single metal ion, highlighting its promising electrochemical properties. Phonon dispersion and ab-initio molecular dynamics simulations confirm the dynamic and thermal stability of VSH. Additionally, our results show high net charge transfer rates and pronounced electron localization, indicative of strong ionic bonding in the Ca/Na/Li-VSH systems. Projected crystal orbital Hamiltonian population analysis reveals ionic interaction between metal ions and system elements, along with low diffusion energy barriers (<0.26 eV) and open circuit voltages (<0.43 V). Furthermore, VSH demonstrates high specific storage capacities of 4466.83 mAh g(-1), 638.11 mAh g(-1), and 850.82 mAh g(-1) for Li+, Na+, and Ca2+ ions, respectively. These findings indicate that the VSH Janus shows great potential as an anode material for Li+-, Na+-, and Ca2+-ion battery applications.

Place, publisher, year, edition, pages
Elsevier BV , 2026. Vol. 141, article id 119239
Keywords [en]
Hydrogen enrichment, Low voltage, Low diffusion, Ionic bonding, Record high storage capacity
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-375660DOI: 10.1016/j.est.2025.119239ISI: 001615344600005Scopus ID: 2-s2.0-105020780618OAI: oai:DiVA.org:kth-375660DiVA, id: diva2:2029105
Note

QC 20260116

Available from: 2026-01-16 Created: 2026-01-16 Last updated: 2026-01-16Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Singh, DeobratLizarrága, Raquel

Search in DiVA

By author/editor
Singh, DeobratLizarrága, Raquel
By organisation
Materials Science and EngineeringProperties
In the same journal
Journal of Energy Storage
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 7 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf