Molecular Dynamical Investigation of Lithium-Ion Adsorption on Multilayer Fullerene

Abstract

As the cathode of lithium-ion batteries, carbon material has been the focus of research. At present, diverse investigations have been carried out on the lithium convergence behavior in the carbon material family. As a new carbon material, multilayer fullerenes have been shown in various experimental studies to have a high discharge rate as an electrode, indicating that onion-like carbon has the potential to release energy quickly. Materials and mechanical scientists are increasingly interested in lithium-ion batteries. In this paper, the molecular dynamics (MD) method was used to simulate the absorption of lithium ions by multilayer fullerenes. A model of five layers of fullerenes was established to compare the lithium-ion absorption rates of multiple layers of fullerenes at different lithium-ion concentrations. The effects of the lithium-ion diffusion rate on the results were considered. In addition, the effects of the number of lithium ions, the velocity, and the layer number of multilayer fullerenes on the structural behavior and stress were investigated thoroughly when the multilayer fullerenes adsorbed lithium ions.