Dr. Xiaofeng Fan, Professor of Material Physics at Jilin University, China

Title: Energy storage mechanism of defective graphene and silicene as potential electrode materials for Li/Na ion batteries

Abstract: At present, one of the important strategies to deal with the growing energy and environmental problems is to develop advanced energy storage and conversion system. High performance rechargeable ion batteries, such as lithium ion batteries and sodium ion batteries with high energy density, are being actively explored. A major scientific challenge is to improve the power density of batteries with high energy density. The first-principle computational approach based on density functional theory can explore effectively the new structures for the intercalation and diffusion of Li/Na ions in electrode materials. In this report, we will mainly introduce our theoretical exploration of new electrode materials for Li/Na ions batteries in recent years. Considering the large surface area of 2D materials, we mainly focus on carbon-based layered materials (such as doped graphene, graphene oxide, and graphene with vacancies) and silicene. Among these materials, the storage and migration mechanism of Li/Na ions are explored.

Keywords: lithium ion batteries,first-principle calculations, intercalation and diffusion of Li/Na ions, graphene, silicene