Abstract
Magnesium-ion batteries hold immense promise for the future of electrical energy storage due to the abundant availability of magnesium metal and the efficient energy storage capacity of divalent magnesium ions which has the potential to revolutionize both large-scale stationary applications and portable devices. MXenes, encompassing transition metal carbides/nitrides/carbonitrides, are still considered newcomers in the domain of 2D nanomaterials, especially regarding their utilization in energy storage applications. In this work, we employed first principles based DFT calculations to comprehensively evaluate the electrochemical behavior of 2H phase Cu-based MXene (Cu2C) monolayer as promising anode material for Mg-ion batteries. The stability of the Cu2C monolayer was assessed through calculations of negative cohesive energy, positive phonon frequencies, and AIMD simulations to confirm stability at room temperature along with superior mechanical strength. The simulation outcomes show that strong affinity for Mg ions to the Cu2C monolayer, which is attributed to metallic character, suggesting good electronic conductivity and aslo, the calculated negative adsorption energy of −1.25 eV, indicating a favorable interaction for potential battery applications. The Cu2C monolayer emerges as a compelling candidate for anode materials due to its exceptional combination of high theoretical specific capacity (1541.36 mAh/g) and a low average operating voltage (0.50 V). This translates to a remarkable energy density of 2882.34 mWh/g (referenced against the standard hydrogen electrode potential), making it a strong contender for next-generation battery technologies. Furthermore, our investigation revealed rapid diffusion barriers for Mg-ion migration with exceptional properties with robust compatibility with electrolytes, makes it anode materials for Mg-ion batteries, attracting significant interest in the near future.
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