First-principles study of magnesium metal ion battery anode materials based on two-dimensional PtTe 2

Ionic batteries, which have advantages such as high energy density, long cycle life, good safety performance, and being environmentally friendly, are widely used in fields such as aerospace, portable electronic devices, and new energy electric vehicles. This paper uses first-principles methods based on density functional theory to select monolayer PtTe2 as the battery anode material. A comprehensive study will be conducted on the battery performance by adsorbing metal Mg atoms, with a detailed discussion on the adsorption properties and diffusion processes of the ionic battery during this process, as well as parameters such as theoretical specific capacity and average open-circuit voltage. The results show that the PtTe2 adsorbed Mg system (PtTe2/Mg) exhibits indirect semiconductor properties with a band gap of 0.341 eV. The two-dimensional PtTe2 magnesium ion battery has a low diffusion barrier of 0.117 eV. The computational results provide a theoretical reference for the practical development of future Mg ion battery research.