Ab Initio Study of the Adsorption of Li and Na on the Surface of a MgCl2 Monolayer

Ab initio calculations have been performed to study the dynamic stability of a new MgCl2 monolayer and the formation of point defects in it. The possibility of using the MgCl2 monolayer in Li- and Na-ion batteries has been analyzed. It has been shown that the MgCl2 monolayer has the dynamic stability but can contain point defects. These point defects can improve the adsorption capability of the MgCl2 monolayer with respect to Li and Na atoms. The results obtained in this work indicate that the MgCl2 monolayer is a promising material for application in Li- and Na-ion batteries.