Exploring the anodic performance of ScSeS and TiSeS monolayers of modified transition metal dichalcogenides for Mg ion batteries via DFT calculations

Due to the significant ambient abundance of magnesium metal and the divalent nature of the magnesium ion, rechargeable magnesium-ion batteries are a strong candidate to fulfill the forthcoming demands for electrical energy storage in both extensive mobile and stationary applications. Transition metal dichalcogenides (TMDs) are still regarded as newcomers within the realm of 2D nanomaterials, particularly in the context of their applications in energy storage. Here, we report a DFT-based analysis on TMDs as anode materials in Mg ion batteries using the GGA-PBE exchange-correlation functional. This study investigates the structural, electronic and adsorption behavior of ScSeS and TiSeS nanosheets. All predicted TMDs adsorbed Mg-atoms with favorable adsorption energy (