Reducing the shuttle effect in Li-S batteries with oxygenated penta-SiC₂ monolayer

IF 2.6 4区化学 Q3 CHEMISTRY, PHYSICAL

Ionics Pub Date : 2025-06-19 DOI:10.1007/s11581-025-06459-y

Sara Adnan Mahmood, Kamal A. Soliman, Nadhratun Naiim Mobarak, Mohamed F. Shibl

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Abstract

Oxygen functionalized penta-SiC₂ (p-SiC₂/O) combines a robust all pentagon 2D framework with polar epoxide anchors that afford both strong Li-polysulfide binding and enhanced electronic conductivity. This study explores the optimization and functionalization of two-dimensional penta-SiC₂ for lithium-sulfur (Li-S) batteries. The structure optimization was confirmed through formation energy calculations. Functionalizing penta-SiC₂ with oxygen (epoxy groups) significantly enhanced adsorption properties for sulfur (S₈) and lithium polysulfides (Li₂S_n), with a binding energy of −4.39 eV, mitigating the shuttle effect. Oxygen functionalization reduced the band gap from 1.60 to 1.52 eV, improving electronic conductivity, as confirmed by density of states (DOS) analysis. Gibbs free energy profiles showed strong binding interactions for sulfur reduction reactions, with a ΔG of −1.52 eV for Li₂S adsorption (−1.52 eV) promoting immobilization of discharge products and enhancing cycling stability. This work highlights p-SiC₂/O as a promising electrode material, offering insights into its structural and electronic properties for advancing Li-S battery performance.

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氧化五碳化硅单层膜降低锂电池的穿梭效应

氧功能化的5 - sic2 （p-SiC2/O）结合了坚固的全五边形2D框架和极性环氧化物锚点，提供了强的锂聚硫结合和增强的电子导电性。本研究探索了用于锂硫（Li-S）电池的二维五sic2的优化和功能化。通过地层能量计算，确定了结构优化方案。氧（环氧基）功能化五碳化硅显著提高了对硫（S8）和锂多硫化物（Li2Sn）的吸附性能，结合能为- 4.39 eV，减轻了穿梭效应。通过态密度（DOS）分析证实，氧功能化将带隙从1.60 eV减小到1.52 eV，提高了电子导电性。Gibbs自由能谱在硫还原反应中表现出较强的结合相互作用，Li2S吸附（- 1.52 eV）的吸附能量ΔG为- 1.52 eV，促进了放电产物的固定化，提高了循环稳定性。这项工作强调了p-SiC2/O作为一种有前途的电极材料，为提高锂- s电池性能提供了对其结构和电子特性的见解。

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来源期刊

Ionics 化学-电化学

CiteScore

5.30

自引率

7.10%

发文量

427

审稿时长

2.2 months

期刊介绍： Ionics is publishing original results in the fields of science and technology of ionic motion. This includes theoretical, experimental and practical work on electrolytes, electrode, ionic/electronic interfaces, ionic transport aspects of corrosion, galvanic cells, e.g. for thermodynamic and kinetic studies, batteries, fuel cells, sensors and electrochromics. Fast solid ionic conductors are presently providing new opportunities in view of several advantages, in addition to conventional liquid electrolytes.