Phase engineering of MoS${}_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance

Abstract

This study explores the potential of MoS${}_2$ polymorphs, specifically the semiconducting 2H phase and the metallic 1T${}^{\prime }$ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries. Using density functional theory calculations, we show that 1T${}^{\prime }$-MoS${}_2$ exhibits stronger Li--S interactions, greater charge transfer, and enhanced catalytic activity compared to its 2H counterpart, effectively suppressing polysulfide dissolution and facilitating redox reactions. The reversible 2H$\leftrightarrow$1T${}^{\prime }$ transition offers a tunable design space for balancing conductivity and structural stability. These findings position hybrid MoS${}_2$ architectures as promising platforms for next-generation Li--S batteries with improved energy density, cycling stability, and rate capability.

9 pages, 7 figures

References in corpus (6)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code
• Revised self-consistent continuum solvation in electronic-structure calculations
• MoS${}_2$ 2D-polymorphs as a Li-/Na-ion batteries: 1T' vs 2H phases
• Heterointerface control over lithium-induced phase transitions in MoS2 heterostructures