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<p>The structural and performance evolution of <i>M</i>S<sub>2</sub> (<i>M</i> = Mo, W, V) materials under lithium insertion are investigated via first-principles calculations. Our study reveals a significant anisotropic expansion along the <i>c</i>-axis during lithium intercalation, while lithium substitution induces localized strain and charge redistribution. Mechanical property analysis shows reductions in elastic constants and Young’s modulus, with 2H-phase materials exhibiting superior resilience under the substitution. Electronically, lithium incorporation modulates the density of states near the Fermi level, enhancing the metallicity and conductivity in substituted 2H-WS<sub>2</sub> and 1T-MoS<sub>2</sub>. These findings provide insights into the structural and electronic mechanisms governing the performance of <i>M</i>S<sub>2</sub> materials as lithium-ion battery anode candidates, offering pathways for future material optimization and design.</p>

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Enhanced Structural, Mechanical, and Electronic Properties of MS2 Materials for Lithium-Ion Battery Anodes: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年9月27日

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  • Ru-song Li,
  • Jia-huan Zhang,
  • Ling-jun Zheng,
  • Zheng Xie,
  • Jin-tao Wang,
  • Fei Wang

摘要

The structural and performance evolution of MS2 (M = Mo, W, V) materials under lithium insertion are investigated via first-principles calculations. Our study reveals a significant anisotropic expansion along the c-axis during lithium intercalation, while lithium substitution induces localized strain and charge redistribution. Mechanical property analysis shows reductions in elastic constants and Young’s modulus, with 2H-phase materials exhibiting superior resilience under the substitution. Electronically, lithium incorporation modulates the density of states near the Fermi level, enhancing the metallicity and conductivity in substituted 2H-WS2 and 1T-MoS2. These findings provide insights into the structural and electronic mechanisms governing the performance of MS2 materials as lithium-ion battery anode candidates, offering pathways for future material optimization and design.