Cs2F5Li3对 Li2S 吸附的第一性原理计算

Translated title of the contribution: First-Principles Calculations of Absorption Properties of Cs2F5Li3 to Li2S

Mengxiang Wang, Jiaxin Xu, Tianxin Qin, Xinyi Liu, Chengjie Xiao, Zhengtang Liu, Qijun Liu, Chenglu Jiang

Research output: Contribution to journalArticlepeer-review

Abstract

Lithium-sulfur batteries (LSBs) have extremely high theoretical energy density and low-cost cathode materials. However, the recycling of LSBs will produce polysulfides (LiPSs), which has a serious “shuttle effect”, resulting in highly polarized batteries, impaired battery performance, and even safety issues, and making the application of LSBs still extremely challenging. In this work, the binding energy of was used to discuss the absorption capacity of Cs2F5Li3 to Li2S, i.e., the ability to inhibit its“shuttle effect”. Based on the first-principles method of density functional theory, Cs2F5Li3 and Li2S were simulated by CASTEP software, and the binding energy of Cs2F5Li3 to Li2S is – 2.53 eV. In order to explore the mechanism of adsorption, the basic properties, electronic structures, and charge transfer of Cs2F5Li3 and Li2S bulk phases, Li2S(100), Cs2F5Li3(001), and Cs2F5Li3(001) -Li2S(100) were used for analysis. The results show that the binding energy is provided by the ionic bond between F 2p and Li 1s2s as well as S 3p and Li 1s2s, the covalent bond between S 3p and F 2p, and the relaxation exchange energy of the bonds in the system. After the section, Cs2F5Li3(001) has stronger chemical activity than Cs2F5Li3, and Li2S crystal changes from semiconductor property to metallic property. The metallic property of Cs2F5Li3(001)-Li2S(100) system improves, electrical conductivity is stronger, and photoelectric effect is stronger than that of Cs2F5Li3(001). The adsorption energy calculation results show that Cs2F5Li3 can inhibit the“shuttle effect”caused by the diffusion of Li2S, which is conducive to alleviate the problems such as slow reaction kinetics, low activity, and reduced battery capacity caused by Li2S, and it has a strong theoretical reference value for improving the performance of LSBs.

Translated title of the contributionFirst-Principles Calculations of Absorption Properties of Cs2F5Li3 to Li2S
Original languageChinese (Traditional)
Pages (from-to)224-231
Number of pages8
JournalXiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering
Volume54
Issue number1
DOIs
StatePublished - Jan 2025

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