New Type Anode for Calcium Ion Batteries Based on Silicon Carbide Monolayer

A theoretical research study was conducted into the possibility of using a two-dimensional graphene-like material silicon carbide nano-sheet (2D-SiCNS) as an anode in rechargeable Ca-ion batteries by performing DFT computations. For this purpose, the electrochemical properties during the charging process, the diffusion of Ca ion, the electronic structures, and the changes in the geometrical structures were investigated. The adsorption energy (Ead) of Ca on top of the Si atom was more than Ead of other sites. The maximum theoretical capacity of the 2D-SiCNS reached 507 mAh/g, which was accompanied by a slight change in the spacing of the Si–C band. Also, open circuit voltage (OCV) changes with changes in the concentration of adsorbed Ca atoms on the 2D-SiCNS surface were investigated. Moreover, the appropriate OCV range of Ca atoms adsorbed on the 2D-SiCNS demonstrated that this nano-sheet was suitable as a anodic material. In addition, considerable charges were transferred from Ca to the 2D-SiCNS, making it electrically conductive as a suitable anode material.