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<p>The advancement of modified electrodes for the next generation of sulfur-based batteries has become a prominent focus of research. This study introduces a detailed DFT calculations for the cell with carbon-doped ZnO/S as a potential cathode material through urea-assisted thermal decomposition of zinc acetate. Ultralong cycling stability is achieved after 500 cycles at 2 C for C-doped ZnO, resulting in an impressive reversibility of 981 mAh g<sup>−1</sup>, with a capacity retention of 86.2% and minimal capacity degradation of just 0.023% per cycle. The carbon-doped ZnO/LiS<sub>2</sub> model has a higher electrical conductivity compared to the Li<sub>2</sub>S/ZnO model. The DFT result proved the strong interaction of silicon with both carbon and oxygen; subsequently, the interaction in ZnO models containing SiS₂ was much higher, especially in the model containing carbon, which is in good agreement with our experiments.</p>

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Experimental and DFT calculations for C/ZnO@S cathode and prelithiation Si anode for advanced sulfur-based batteries

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月26日

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  • Maryam Sadat Kiai,
  • Navid Aslfattahi,
  • Mubashir Mansoor,
  • Deniz Karatas,
  • Nilgun Baydogan,
  • Lingenthiran Samylingam,
  • Kumaran Kadirgama,
  • Chee Kuang Kok

摘要

The advancement of modified electrodes for the next generation of sulfur-based batteries has become a prominent focus of research. This study introduces a detailed DFT calculations for the cell with carbon-doped ZnO/S as a potential cathode material through urea-assisted thermal decomposition of zinc acetate. Ultralong cycling stability is achieved after 500 cycles at 2 C for C-doped ZnO, resulting in an impressive reversibility of 981 mAh g−1, with a capacity retention of 86.2% and minimal capacity degradation of just 0.023% per cycle. The carbon-doped ZnO/LiS2 model has a higher electrical conductivity compared to the Li2S/ZnO model. The DFT result proved the strong interaction of silicon with both carbon and oxygen; subsequently, the interaction in ZnO models containing SiS₂ was much higher, especially in the model containing carbon, which is in good agreement with our experiments.