Abstract <p>Through first-principles density functional theory calculations, this study investigate the quantum capacitance of transition metal alloys—such as copper-nickel (Cu-Ni), iron-nickel (Fe-Ni), molybdenum-niobium (Mo-Nb), molybdenum-tungsten (Mo-W), and nickel-cobalt (Ni-Co)—to assess their potential as electrode materials for supercapacitor applications. This study focuses on understanding how variations in alloy composition influence the electronic structure, particularly the density of states near the Fermi level, which plays a critical role in determining charge storage capacity. By exploring a range of alloy systems, this study aim to uncover the key factors that govern quantum capacitance and its implications for enhancing electrode performance. Additionally, this study evaluates the formation energy of these alloys to assess their thermodynamic stability, a crucial factor in determining their suitability for practical applications. The significance of this work lies in its use of computational material design to systematically evaluate and optimize transition metal alloys, offering a powerful approach to guide the development of advanced electrode materials. This research provides a foundation for future computational and experimental efforts to create high-capacity and stable supercapacitors, highlighting the transformative potential of DFT in accelerating innovation in energy storage technologies.</p> Graphic abstract <p></p>