高容量锂离子电池负极材料:2H-TiP_(2)单层  

High-Capacity Lithium-Ion Battery Anode Material: 2H-TiP2 Monolayer

作　　者：彭洁 Peng Jie(Southwest University,School of Physical Science and Technology,Chongqing,China)

机构地区：[1]西南大学物理科学与技术学院,重庆

出　　处：《科学技术创新》2023年第3期46-49,共4页Scientific and Technological Innovation

摘　　要：寻找高性能的二维负极材料是提高的锂离子电池充放电性能的关键挑战之一。基于第一性原理的计算,本研究预测发现2H-TiP_(2)单分子层是一种很有前途的锂离子电池负极材料。有可能在实验上合成的二维2H-TiP_(2)具有良好的动力学和热力学稳定性的间接带隙半导体。在吸附锂离子的过程中,拥有高理论容量,低平均开路电压,小扩散势垒以及低体积形变。The search for high-performance two-dimensional anode materials is one of the key challenges to improve the charge and discharge performance of Li-ion batteries. Based on first-principles methods, this study predicts that 2H-TiP_(2)monolayer is found to be a promising anode material for lithium-ion batteries. It is possible to experimentally synthesize two-dimensional 2H-TiP_(2)with good dynamics and thermodynamic stability as an indirect bandgap semiconductor. It possesses high theoretical capacity, low average open-circuit voltage, small diffusion barrier and low bulk deformation during the adsorption of lithium ions.

关 键 词：二维材料 锂离子电池 密度泛函理论 负极材料 

分 类 号：TM912[电气工程—电力电子与电力传动]