This study explores the potential of MoS2 polymorphs, specifically the semiconducting 2H phase and the metallic 1T′ phase, as anchoring materials to enhance the electrochemical performance of lithium-sulfur (Li--S) batteries. Using density functional theory calculations, we show that 1T′-MoS2 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↔1T′ transition offers a tunable design space for balancing conductivity and structural stability. These findings position hybrid MoS2 architectures as promising platforms for next-generation Li--S batteries with improved energy density, cycling stability, and rate capability.
@article{arxiv.2505.16779,
title = {Phase engineering of MoS$_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance},
author = {J. W. González and E. Flórez and R. A. Gallardo and J. D. Correa},
journal= {arXiv preprint arXiv:2505.16779},
year = {2025}
}