Screening of Metal-Ion Intercalated Yttrium Carbide and Nitride MXenes for Energy Storage Applications via Density Functional Theory

Abstract

Rechargeable batteries and energy storage devices play a major role in many facets of human endeavour due to their efficiency and portability. In this work, we investigated the suitability of single-layer intercalated Yttrium-based MXenes Y2CT2 (T= Li, Mg, Al) and Y2NLi2 as potential energy storage materials using the first principle calculation within the framework of the density functional theory approach. Upon intercalation, the lattice constants of the MXenes expand due to the size of the intercalating species and the electrostatic repulsion. We obtained the theoretical gravimetric capacities, open circuit voltages and adsorption energies. The obtained open circuit voltages for Y2CT2 (T= Li, Mg) and Y2NLi2 falls within the voltage window of 0 − 1.0V which has been found to eliminate dendrites formation caused by alkaline metals during the discharge-charge cycle. The adsorption energies indicate the stability of the intercalating ion on the MXenes surfaces except for Al cation. The results are consistent with other studies on similar MXene families in the existing literature. The work may aid the understanding of the electrochemical properties of 2D materials and we recommend Y2CLi2, Y2NLi2 , and Y2CMg2 for future investigation as potential materials for rechargeable batteries.