@article{BERTOLINI2024110049,
title = {The effect of lithium battery overpotential on sulfurized-polyacrylonitrile (SPAN): A theoretical approach},
author = {Samuel Bertolini and Pedro Venezuela and Arnaud Delcorte},
url = {https://www.sciencedirect.com/science/article/pii/S2352152X23034485},
doi = {https://doi.org/10.1016/j.est.2023.110049},
issn = {2352-152X},
year = {2023},
date = {2023-12-14},
urldate = {2024-01-01},
journal = {Journal of Energy Storage},
volume = {78},
pages = {110049},
abstract = {The use of SPAN as a positive electrode for lithium‑sulfur batteries (LiSB) has demonstrated that, the material preserves a high specific capacity for several cycles. Through the recharging cycle, e.g. in Li-ion batteries, overpotential reactions can occur and promote degradation of the electrode material. In this work, we investigate the overpotential reactions that may occur in the presence of SPAN and cyclized-polyacrylonitre (cPAN). To approach this, ab initio molecular dynamics (AIMD) was used, and depletion of electrons was created in the system, thus inducing overpotential reactions in SPAN and cPAN. The simulations indicate that overpotential reactions tend to degrade the system, enabling reactions between the polymer and the solvent, as well as generating new branches in the polymer due to interactions with solvent radicals. The presence of different salts can also impact the overpotential reactions either by reacting with the solvent or by necessitating higher overpotential values.},
keywords = {Density functional theory, Lithium-sulfur batteries, Overpotential reaction, Sulfurized-polyacrylonitrile},
pubstate = {published},
tppubtype = {article}
}
