ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

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

Electronic Marketing and Social Media, Economic and Administrative Sciences, Zarqa University, Zarqa, Jordan

E-mail: amirarsalaniradacademic@gmail.com

Received: 14 September 2025  Accepted: 10 November 2025

Abstract:

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.

Keywords: Solid electrolyte interphase (SEI); Defect chemistry; Lithium-Ion diffusion; Surface coating chemistry; Interfacial electrochemistry

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04507-5

Chemical Papers 80 (3) 2175–2187 (2026)