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). Moreover, we systematically investigated adsorption energy, struc- tural stability, electronic band structure, open-circuit voltage and diffusion barrier of sulphur deco- rated 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.