2025
Rosas, Sergio L.; Cid, Brandom J.; Santana, José E.; Heredia, Alma R.; Hernández-Hernández, Ivonne J.; Miranda, Álvaro
Doped germanene as anchoring material for lithium polysulfides for Li-S batteries: A DFT study Artículo de revista
En: Materials Letters, vol. 379, pp. 137715, 2025, ISSN: 0167-577X.
Resumen | Enlaces | BibTeX | Etiquetas: 2D materials, DFT, Doping, Energy, Germanene, Li-S battery
@article{ROSAS2025137715,
title = {Doped germanene as anchoring material for lithium polysulfides for Li-S batteries: A DFT study},
author = {Sergio L. Rosas and Brandom J. Cid and Jos\'{e} E. Santana and Alma R. Heredia and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and \'{A}lvaro Miranda},
url = {https://www.sciencedirect.com/science/article/pii/S0167577X2401855X},
doi = {https://doi.org/10.1016/j.matlet.2024.137715},
issn = {0167-577X},
year = {2025},
date = {2025-01-01},
urldate = {2025-01-01},
journal = {Materials Letters},
volume = {379},
pages = {137715},
abstract = {Lithium-sulfur batteries face significant challenges due to the dissolution of lithium polysulfides (LiPSs), commonly known as the shuttle effect, which leads to a loss in charge capacity. This study uses density functional theory (DFT) calculations, with van der Waals corrections, to investigate the polysulfide anchoring potential of a boron-doped germanene monolayer (B-2DGe). The results show that the adsorption energies of LiPSs on B-2DGe range from 1.46 to 3.39 eV. Furthermore, all LiPSs on B-2DGe exhibit conductive behavior. These findings suggest that B-2DGe, as a LiPS substrate, reduces the shuttle effect and prevents polysulfide agglomeration at electrodes, improving the performance of Li-S batteries.},
keywords = {2D materials, DFT, Doping, Energy, Germanene, Li-S battery},
pubstate = {published},
tppubtype = {article}
}
Lithium-sulfur batteries face significant challenges due to the dissolution of lithium polysulfides (LiPSs), commonly known as the shuttle effect, which leads to a loss in charge capacity. This study uses density functional theory (DFT) calculations, with van der Waals corrections, to investigate the polysulfide anchoring potential of a boron-doped germanene monolayer (B-2DGe). The results show that the adsorption energies of LiPSs on B-2DGe range from 1.46 to 3.39 eV. Furthermore, all LiPSs on B-2DGe exhibit conductive behavior. These findings suggest that B-2DGe, as a LiPS substrate, reduces the shuttle effect and prevents polysulfide agglomeration at electrodes, improving the performance of Li-S batteries.
