Nanocomposites as anode materials for lithium ion batteries: Synthesis, thermodynamic characterization and modeling of nanoparticular silicon dispersed in SiCN(O) and SiCO-based matrices

纳米复合材料作为锂离子电池负极材料：分散在 SiCN(O) 和 SiCO 基体中的纳米颗粒硅的合成、热力学表征和建模

• 批准号: 180022430
• 负责人: Professor Dr. Karsten Albe
• 金额: --
• 依托单位: Fachgebiet Disperse Feststoffe
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/180022430?language=en
• 关键词: Nanocomposites; anode; materials; lithium; ion

In this project we will investigate amorphous and crystalline silicon nanoparticles homogeneously dispersed in a SiCN(O)- and SiCO-based ceramic derived from polysilazane and polysiloxane. The electrochemical performance of the resulting SiCN(O)/Si and SiCO/Si material will be studied in combination with commercial electrolytes and metallic lithium as reference/counter electrode material. For further studies of the new anode material in a complete battery, commercial cthode material (LiCoO2, LiFePO4) will be used.By means of total energy calculations based on density functional theory we will study the kinetics of the lithium ions in the Si nanoparticles and ceramic matrices and compare them with experimental findings. The existence of intermediate compounds of the constituents is explored by a combination of quantum mechanical calculations, calorimetric measurements and thermodynamic modeling. We will investigate the thermodynamics of the aforementioned materials by using computational methods (Calphad approach) for clarifying phase reactions. Additionally, we will perform high temperature solution calorimetry to measure enthalpies of formation for the materials of interest. Finally, the mechanical stability of the composite will be investigated by molecular dynamics simulations of intercalated and deintercalated structures.

在这个项目中，我们将研究均分散在siCN（O）和基于SICO的陶瓷的无定形和结晶硅纳米颗粒，这些陶瓷衍生自多硅烷和多硅氧烷。将与商用电解质和金属锂一起研究所得的SICN（O）/SI和SICO/SI材料的电化学性能作为参考/反电极材料。为了进一步研究完整电池中新的阳极材料，将使用商业CTHODE材料（LICOOO2，LIFEPO4）。通过基于密度功能理论的总能量计算方法，我们将研究SI纳米颗粒和陶瓷矩阵中锂离子的动力学，并将其与实验发现进行比较。通过量子机械计算，量热测量和热力学建模的组合探索了成分中间化合物的存在。我们将使用计算方法（CALPHAD方法）来研究上述材料的热力学，以阐明相反应。此外，我们将执行高温溶液量热法，以测量感兴趣材料的形成焓。最后，将通过插入和去钙化结构的分子动力学模拟来研究复合材料的机械稳定性。