Sulphur-decorated Ti3C2 MXene structures as high-capacity electrode for Zn-ion batteries: a DFT study

Abstract

MXene-based structures have gained tremendous attention in energy storage applications, especially in ion batteries due to their promising electrical conductivity and high energy storage properties. Herein, we studied sulphur-decorated Ti₃C₂ MXene structures for Zn-ion batteries with augmented storage capacity (462.5 mAh g⁻¹). Moreover, we systematically investigated the adsorption energy, structural stability, electronic band structure, open-circuit voltage and diffusion barrier of the sulphur-decorated Ti₃C₂ MXene using first-principles calculations. Our findings reveal that the studied MXene structures retain metallic characteristics with high open-circuit voltage (1.13 V) and charge transfer of 1.30 |q|. Hence, the designed sulphur-modified Ti₃C₂ MXene structures could be considered as promising cathode materials in Zn-ion batteries.