Phase engineering of MoS$_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866914198912499712 |
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| author | González, J. W. Flórez, E. Gallardo, R. A. Correa, J. D. |
| author_facet | González, J. W. Flórez, E. Gallardo, R. A. Correa, J. D. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_16779 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Phase engineering of MoS$_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance González, J. W. Flórez, E. Gallardo, R. A. Correa, J. D. Materials Science Mesoscale and Nanoscale Physics 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. |
| title | Phase engineering of MoS$_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2505.16779 |