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<p>Oxygen functionalized penta-SiC<sub>2</sub> (<i>p</i>-<i>SiC</i><sub>2</sub>/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-SiC<sub>2</sub> 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 (S<sub>8</sub>) and lithium polysulfides (Li<sub>2</sub>S<sub>n</sub>), 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 Δ<i>G</i> of −1.52 eV for Li<sub>2</sub>S adsorption (−1.52 eV) promoting immobilization of discharge products and enhancing cycling stability. This work highlights <i>p</i>-<i>SiC</i><sub>2</sub>/O as a promising electrode material, offering insights into its structural and electronic properties for advancing Li-S battery performance.</p>

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

  • 期刊论文

  • 发表日期：

    2025年6月19日

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

摘要

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 (Li2Sn), 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.