Phase engineering of MoS2 monolayers: A pathway to enhanced lithium-polysulfide battery performance
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Elsevier B.V.
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Phase engineering of MoS<inf>2</inf> monolayers offers a promising strategy to enhance lithium-sulfur (Li–S) battery performance by tuning interfacial chemistry and redox dynamics. Using density functional theory calculations, we compare the semiconducting 2H and metallic 1T′ polymorphs as cathode host materials, analyzing their adsorption energetics, charge transfer, reaction barriers (via the nudged elastic band method), thermodynamic stability (via gas-phase and solvated models), and vibrational responses. We find that 1T′-MoS<inf>2</inf> enables strong polysulfide anchoring and low delithiation barriers, while the reversible 2H↔1T′ transition provides a tunable balance between conductivity and structural integrity. These findings identify phase-engineered MoS<inf>2</inf> architectures as robust, rate-capable platforms for suppressing the shuttle effect and guiding the design of high-performance Li–S battery cathodes. © 2025 Elsevier B.V., All rights reserved.
Palabras clave
1t’-mos2, 2h-mos2, Dft, Li–s Battery