First-Principles Study on the Synergistic Mechanism of SnO₂ and Graphene As a Lithium Ion Battery Anode

Abstract

Using first-principles calculations, we investigated the effect of the synergistic mechanism on the properties of a SnO2 and graphene hybrid structure, including the stability, electronic, and Li diffusion performance. The stable interface formed by C–O covalent bonds not only improves the structural stability but also makes the hybrid structure more conductive than the semiconducting SnO2. The calculated binding energies and diffusion barriers show that Li tends to insert into the interface, and a new pathway along the SnO2(110) direction for Li rapid diffusion with a low barrier is found.