First-Principles Investigation of Metallic Zr ₂ Se ₂ C Nanosheets with High Potential for Li-Ion Battery Anodes

High Resolution Image Download MS PowerPoint Slide Efficient energy sources are essential to meet the growing demand from households, electric vehicles, and portable devices. Thus, electrode materials with high capacity and safety are critical for battery advancement. Recently, metallic two-dimensional (2D) transition metal carbo-chalcogenides (TMCCs), such as Nb 2 X 2 C and Ta 2 X 2 C (X = S, Se), have shown promise for energy storage. In this context, we propose 2D Zr 2 Se 2 C as a novel Li-ion anode using first-principles calculations. This material exhibits favorable Li kinetics, with a low diffusion barrier of 0.20 eV. A single Li atom donates 0.23 e to the substrate, indicating an efficient charge/discharge rate. Moreover, Zr 2 Se 2 C can accommodate up to three Li layers on a double-sided scheme, yielding a high theoretical capacity of 456 mAh/g. An average open-circuit voltage of 0.53 V further supports its potential as an efficient TMCC-based anode.