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سی و سومین کنفرانس بین المللی مهندسی برق
Computational Insights into the Superior Performance of ψ-Graphene in Li-S Batteries: A DFT Study
نویسندگان :
Donna Rashidi
1
Maryam Abbasi
2
Leila Sadeghbeigy
3
Matin Bakhtavari
4
Ebrahim Nadimi
5
1- دانشگاه صنعتی خواجه نصیرالدین طوسی
2- دانشگاه صنعتی خواجه نصیرالدین طوسی
3- دانشگاه صنعتی خواجه نصیرالدین طوسی
4- دانشگاه صنعتی خواجه نصیرالدین طوسی
5- دانشگاه صنعتی خواجه نصیرالدین طوسی
کلمات کلیدی :
graphene،ψ-Graphene،lithium-sulfur battery،shuttle effect،density functional theory (DFT)
چکیده :
Lithium-sulfur (Li-S) batteries are becoming increasingly important as a promising next-generation energy storage solution due to their high theoretical energy density and cost-effectiveness. However, challenges such as the shuttle effect and sluggish lithium polysulfides (LiPSs) conversion reactions hinder their practical implementation. In order to overcome these restrictions, we explore ψ-graphene, a modified graphene material with pentagonal and heptagonal carbon rings in this work. ψ-Graphene enhances all LiPSs adsorption, with a notable 30% improvement over graphene in anchoring shuttle-causing LiPSs. Moreover, Gibbs free energy calculations demonstrate that ψ-graphene offers lower energy barriers in the lithium polysulfide conversion process, which suggests faster discharge reaction rates and improved performance in Li-S batteries. These findings highlight the potential of ψ-graphene to revolutionize Li-S battery performance through enhancing both stability and reactivity performance.
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