Two-dimensional Si3C: a promising high-capacity anode material for sodium-ion batteries

Sodium-ion batteries (SIBs) have obtained widespread attention because of the non-toxicity and low cost of element sodium. In this paper, we used first-principles methods to investigate the adsorption and diffusion of Na atom on the surface of Si 3 C. Calculation results show that the adsorption energy and the diffusion barrier for Na on Si 3 C are 2.33 and 0.26 eV, respectively, suggesting Si 3 C has good stability and fast charge/discharge capability as for anode in SIBs. More importantly, the Si 3 C can adsorb 32 Na atoms, which makes the storage capacity up to 1031 mAh/g. These advantages further suggest that Si 3 C monolayer could become one of the excellent candidates for anodes in SIBs.