Thermodynamic and Electrochemical Modeling of Alternative Battery Materials for Electric Vehicle Energy Storage Systems

The performance, safety, and long-term durability of electric vehicle (EV) battery systems are strongly governed by the chemical stability and thermophysical properties of their constituent materials. In response to the limitations of conventional lithium-based batteries—particularly with respect to thermal stability, material sustainability, and degradation under high operational loads—this study presents a thermodynamic and electrochemical modeling framework for evaluating alternative battery materials relevant to electric vehicle energy storage systems. Xenon difluoride (XeF2) and zirconium carbide (ZrC) are proposed as functional battery components and comparatively analyzed based on chemical stability, bond enthalpy, mass–capacity relationships, and energy density characteristics. Analytical modeling is employed to investigate voltage–capacity–mass interactions over a wide operating range (3–48 V and 100–1000 mAh), representing diverse EV operating scenarios, including high-load and elevated-temperature conditions. In addition, temperature-dependent degradation behavior and cycle life performance are assessed using logarithmic degradation models and Arrhenius-based life cycle formulations. The results indicate that ZrC, with a high total bond enthalpy of 561 kJ mol−1, demonstrates superior energy density, reduced material mass requirements, and enhanced resistance to thermal degradation, making it particularly suitable for high-temperature and long-life EV battery applications. In contrast, XeF2 exhibits stable electrochemical performance under moderate temperature and capacity conditions but shows increased sensitivity to thermal effects at higher operating ranges, suggesting potential applicability in balanced-performance EV battery configurations. Overall, the proposed modeling framework provides a systematic approach for assessing alternative battery materials under electric vehicle-relevant operating conditions and offers guidance for future experimental validation, material selection, and battery design aimed at improving safety, durability, and sustainability in next-generation electric vehicle energy storage systems.