Theoretical study on ScS₂ monolayer as anode material for Mg/Zn ion battery in rail transit

This research presents a comprehensive first-principles computational analysis of the electrochemical properties of two-dimensional ScS2 monolayers as anode materials for magnesium and zinc ion batteries. The findings demonstrate that the ScS2 monolayer possesses remarkable structural stability and metallic conductivity, positioning it as a promising candidate for high-performance Mg/Zn ion battery anodes. Notably, the material exhibits a high theoretical specific capacity reaching 1930.21 mAh/g, moderate average open-circuit voltages (0.582 V for Mg and 0.510 V for Zn), and exceptionally low ion diffusion energy barriers (0.040 eV for Mg and 0.023 eV for Zn), indicative of favorable rate capabilities and rapid charge-discharge kinetics. This study elucidates the potential of ScS2 monolayers for application as multivalent ion battery anodes at the atomic scale, thereby providing a theoretical foundation for the development of novel two-dimensional electrode materials. Subsequent research will concentrate on the development of ScS2-based electrodes to facilitate their practical implementation.