Hydrogen-enriched vanadium-sulfide-hydride Janus monolayer unlocks high-performance anodes for Li/Na/Ca-ion batteriesShow 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
2026-01-162026-01-162026-01-16Bibliographically approved