Exploring the energy storage potential of novel Molybdenum carbide heterostructures for metal-ion batteries

Abstract

The development of advanced anode materials is crucial for next-generation energy storage technologies. The current study conceptualizes a novel energy storage material suitable for Li, Na and K ion battery. To explore a novel energy storage material derived from extensively studied MXenes, a potential heterostructure with an oxide is proposed to optimize the associated properties. A comprehensive investigation into the structural stability and electronic properties of this MoC–MoO${}_2$ heterostructure using density functional theory calculations reveals excellent dynamic stability, along with strong metallic characteristics. The heterostructure facilitates metal ion adsorption at interfacial sites, driven by van der Waals interactions. Binding energies of 2.1, 2.6, and 2.8 eV for Li, Na, and K ions, respectively, indicate strong ion interactions. The performance of the heterostructure as an anode material was systematically analyzed using the parameters such as theoretical capacity, open circuit voltage, and metallicity. Results show that Li ion intercalation demonstrates high theoretical capacity (500 mAh/g), high open circuit voltage (0.6 V) and low binding energy, highlighting its suitability for high-performance energy storage. Comparisons with current commercial anode materials this study demonstrate its superior performance, positioning the MoC–MoO${}_2$ heterostructure as a promising candidate for high-performance battery technologies.