锂离子电池负极材料的分子设计与新材料研究进展

Molecular Design and Research Progress of New Materials for Anode Materials in Lithium Ion Battery

对锂电池复杂材料体系进行量子力学的从头计算一直是材料和物理科学研究的重要方向。主要总结了近年来采用密度泛函理论和第一性原理平面波赝势法对锂电负极材料进行分子设计方面的研究,同时也介绍了本课题组在金属合金类负极材料方面的理论计算研究。最后从应用的角度全面综述了常规锂离子电池负极材料的研究现状和发展,包括碳类材料(天然石墨、人造石墨、中间相炭微球)、金属基合金材料(硅基、锡基等)和钛酸锂负极材料等。

First-principles studies on the complex materials have attracted great interests in both materials science and physics. Ab initio studies on anode materials of lithium ion battery are presented based on the density func- tional theory and first-principles pseudo-potential method. Meanwhile, theory studies of alloy anode materials by author＇s group are introduced. Finally, the actuality and development of anode materials are surveyed generally in view of application side, including carbon materials, alloy materials and lithium titanate anode materials, etc.