锂离子在石墨烯微片基纳米复合电极材料中的储存容量、储存机制和迁移机制的理论研究

项目名称： 锂离子在石墨烯微片基纳米复合电极材料中的储存容量、储存机制和迁移机制的理论研究

项目编号： No.11504123

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 樊晓峰

作者单位： 吉林大学

项目金额： 20万元

中文摘要： 锂离子电池因具有较高的比能量和比功率密度等优点，被认为可应用到更广泛的领域。目前高容量锂离子电池主要的问题是其循环的稳定性与安全性，这促使人们需要对锂离子在电极材料中的储存和迁移机制以及电极与电解质界面处的迁移机制的理解。目前研究结果显示石墨烯微片是潜在的锂离子电池高效电极材料。本课题将通过结合分子动力学模拟和第一性原理计算来研究石墨烯微片与S、Si、Ge、Sn等材料形成的复合结构的原子分布，分析锂离子在这些复合材料中的储存容量、储存机制和迁移机制。通过分子动力学模拟石墨烯微片和其复合纳米材料与电解质分子的相互作用和微观结构，分析锂离子在电场作用下在界面处的迁移机制，为石墨烯微片及其复合材料的实验研究提供理论指导，为高效锂离子电池的循环的稳定性与安全性提供理论理解。

中文关键词： 第一性原理计算；分子动力学模拟；石墨烯微片；纳米复合材料；电极材料

英文摘要： Rechargeable Li-ion batteries (LIB) have attracted the most attention due to their high energy density, high power density, and so on, and are considered to be applied to a wider range of areas. At present, the main problem of high capacity LIB is the cycle stability and security, which urges people to understand the mechanism of Li-ion storage and diffusion in the electrode materials and the diffusion mechanism at the interface between the electrode and electrolyte. The present study results show that graphene nanoplatelets are the potential electrode materials with high Li-ion storage ability. In this work, we will investigate the atomic microstructures of nanocomposites formed by graphene nanoplatelets and Si (S, Ge, Sn), and analyze the storage capacity, storage mechanism and diffusion mechanism by the combination of molecular dynamics simulation and first principles calculations. With molecular dynamics methods, we will simulate the interaction and atomic microscopic structure between electrolyte molecules and graphene nanoplatelets and its composite nanomaterials, and analyze the diffusion mechanism of Li-ion at the interface under electric field. This research will provide the theoretical guidance for experimental study on graphene nanoplatelets and its nanocomposites and help to understand the cycle stability and security of high capacity LIB.

英文关键词： First principles calculations;Molecular dynamics simulation;Graphene nanoplatelets;Nanocomposites;Electrode materials