HfSe2 Monolayer as a Two-Dimensional Anode Material for Magnesium-Ion Batteries: First-Principles Study

The advancement of magnesium ion batteries necessitates the exploration of novel high-capacity anode materials. This research examines the viability of HfSe2 monolayers as a potential anode material for magnesium ion batteries, utilizing first-principles calculations. The findings indicate that HfSe2 demonstrates substantial electrical conductivity as an electrode material, with its electronic conductivity remaining unaffected by applied strain. Additionally, a low diffusion barrier of 0.071 eV contributes to its high rate performance. Notably, HfSe2 possesses a significant theoretical capacity of 480.735 mAh/g, accompanied by a relatively low open circuit voltage of 0.203 V. These results provide insights into the magnesium storage mechanism of HfSe2 monolayers and inform the design of magnesium ion batteries.