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<p>The development of high-performance anode materials is essential for advancing lithium-ion battery (LIB) technology. Silicon (Si) is a promising candidate due to its high theoretical capacity and abundance; however, its practical application is hindered by severe volume expansion and unstable solid electrolyte interphase (SEI) formation during lithiation. This study investigates the chemical and electrochemical mechanisms by which a niobium pentoxide (Nb₂O₅) nanolayer enhances the performance of Si-based anodes through finite element modeling in COMSOL Multiphysics. The Nb₂O₅ coating, characterized by high ionic diffusivity and electrical conductivity resulting from oxygen vacancies and lattice distortions, acts as a chemically robust interface that mitigates SEI degradation, reduces interfacial polarization, and stabilizes charge transfer dynamics. A parametric analysis of coating thickness (2.5–15 nm) reveals that a 10 nm Nb₂O₅ layer offers optimal performance by minimizing lithium-ion concentration gradients (an 18% reduction), lowering SEI potential drop (a 44% reduction), and improving current density uniformity during the first charge–discharge cycle. These improvements stem from the interplay between defect-driven transport mechanisms and interface stabilization. The findings provide a comprehensive chemical framework for designing next-generation anode materials with enhanced stability, reversibility, and cycle life, with significant implications for high-efficiency energy storage systems.</p>

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Interfacial electrochemistry and diffusion dynamics in Si@Nb₂O₅ anodes: a multiphysics approach

  • 期刊论文

  • 发表日期：

    2025年11月28日

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  • Suleiman Ibrahim Mohammad,
  • Asokan Vasudevan,
  • Hüseyin Kurt,
  • B. R. Sampangi Rama Reddy,
  • Zahraa AlKhafaje,
  • S. Gayathri,
  • Aneesh Wunnava,
  • Renu Sharma,
  • Anita Gehlot,
  • Amir Arsalanirad

摘要

The development of high-performance anode materials is essential for advancing lithium-ion battery (LIB) technology. Silicon (Si) is a promising candidate due to its high theoretical capacity and abundance; however, its practical application is hindered by severe volume expansion and unstable solid electrolyte interphase (SEI) formation during lithiation. This study investigates the chemical and electrochemical mechanisms by which a niobium pentoxide (Nb₂O₅) nanolayer enhances the performance of Si-based anodes through finite element modeling in COMSOL Multiphysics. The Nb₂O₅ coating, characterized by high ionic diffusivity and electrical conductivity resulting from oxygen vacancies and lattice distortions, acts as a chemically robust interface that mitigates SEI degradation, reduces interfacial polarization, and stabilizes charge transfer dynamics. A parametric analysis of coating thickness (2.5–15 nm) reveals that a 10 nm Nb₂O₅ layer offers optimal performance by minimizing lithium-ion concentration gradients (an 18% reduction), lowering SEI potential drop (a 44% reduction), and improving current density uniformity during the first charge–discharge cycle. These improvements stem from the interplay between defect-driven transport mechanisms and interface stabilization. The findings provide a comprehensive chemical framework for designing next-generation anode materials with enhanced stability, reversibility, and cycle life, with significant implications for high-efficiency energy storage systems.