کنفرانس مهندسی برق ایران

صفحه اصلی / 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 Rashidi¹ Maryam Abbasi² Leila Sadeghbeigy³ Matin Bakhtavari⁴ Ebrahim Nadimi⁵

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.