第一性原理计算在锂离子电池硅碳负极材料中的研究进展  

Advances in First-Principles Calculations of Silicon–Carbon Anode Materials for Lithium-Ion Batteries

作　　者：杨森 郑康 赵宁 YANG Sen;ZHENG Kang;ZHAO Ning(College of Material Science and Engineering,Liaoning University of Engineering and Technology,Fuxin 123000,Liaoning,China)

机构地区：[1]辽宁工程技术大学材料科学与工程学院,辽宁阜新123000

出　　处：《硅酸盐学报》2025年第1期148-160,共13页Journal of The Chinese Ceramic Society

基　　金：辽宁省教育厅科研项目(JYTMS20230800)。

摘　　要：硅碳复合材料及化合物结合了硅的高储锂性能及碳的结构优异性,然而,其复杂的电化学行为和充放电过程中的体积变化为亟待解决的问题。第一性原理计算作为一种有效的理论工具,在预测和揭示电极材料特性、理解原子尺度电化学机理等方面发挥着重要作用。首先概述第一性原理计算方法,并结合学者近年来利用第一性原理对典型硅碳复合材料及化合物锂离子电池负极材料的研究成果,然后提出锂离子电池硅碳负极材料扩散动力学、界面反应、力学性能和热力学稳定性规律。再从密度泛函理论、算法结合和实验结合3方面对锂离子电池硅碳负极材料第一性原理计算进行了展望,期待开发出性能更优的新型硅碳负极材料,助力新能源领域发展。Silicon-carbon composite materials and compounds combine the high lithium storage performances of silicon with the structural excellence of carbon.However,their complex electrochemical behavior and volume changes during charging and discharging are urgent issues to be addressed.As an effective theoretical tool,first-principles calculation plays a crucial role in predicting,revealing the characteristics of electrode materials and understanding electrochemical mechanisms in atomic scale.In this review,the first-principles calculation methods were summarized,and recent research results on first-principles calculations of typical silicon-carbon composite materials and compounds as lithium-ion battery anode materials were represented.The laws of diffusion kinetics,interface reactions,mechanical properties and thermodynamic stabilities of silicon-carbon anode materials for lithium-ion batteries were proposed.Furthermore,the first-principles calculations for silicon-carbon anode materials in lithium-ion batteries were outlooked based on three perspectives like density functional theory(DFT),algorithm integration and experimental integration.The development of novel silicon-carbon anode materials with superior performances were anticipated,thereby contributing to the development of the new energy sector.Summary and prospects In this review,the first-principles calculation methods and the research progress of the first-principles calculations on typical silicon-carbon anode materials for lithium-ion batteries were elaborated.The diffusion kinetics,interfacial reactions,mechanical properties and thermodynamic stability laws of silicon-carbon anode materials for lithium-ion batteries were revealed.1)From the perspective of lithium-ion diffusion kinetics,the diffusion mechanism of lithium ions in silicon-carbon anode materials is complex,which is affected by material structure and chemical composition.In silicon/graphite composite materials,lithium ions are prone to first intercalating between graphite layers and then diffus

关 键 词：第一性原理 锂离子电池 硅碳负极材料 锂离子扩散机制 界面反应 力学性能 热力学稳定性 

分 类 号：TQ152[化学工程—电化学工业]