不同价位金属掺杂对钠电池正极材料性能影响研究  

Influence of different valence ion doping on performance of sodium battery cathode material

作　　者：李凌云 林龙[2] 王哲 LI lingyun;LIN Long;WANG Zhe(Do-Fluoride New Materials Co.,Ltd.,Jiaozuo 454001,China;School of Material and Science Engineering,Henan Polytechnic University,Jiaozuo 454000,China)

机构地区：[1]多氟多新材料股份有限公司,河南焦作454001 [2]河南理工大学材料科学与工程学院,河南焦作454000

出　　处：《生态产业科学与磷氟工程》2024年第10期49-54,共6页Eco-industry Science & Phosphorus Fluorine Engineering

摘　　要：正极材料作为提供可自由移动的钠离子的关键部件密切影响着钠离子电池的各项性能,其中O3型Na Ni_(1/3)Fe_(1/3)Mn_(1/3)O_(2)(NFM333)因其3种不同的过渡金属展现出不同的性质,对钠离子电池性能影响各异。选取4种价位14种离子对NFM333的Ni位点进行掺杂,基于密度泛函理论研究掺杂前后材料的体积变化率、层间距、脱钠量、迁移势垒、脱嵌电压以及晶格氧活性等,评估其作为钠离子电池正极材料结构稳定性、循环性能、扩散速率以及安全性能等。低价离子掺杂稳定性更强,且可以提高平均电压;而高价离子掺杂将抑制O/P相变,且拥有更快的扩散速率。通过掺杂前后性能对比,为开发优异正极材料提供了思路。The cathode material,as a key component to provide free-moving sodium ions,closely affects the performance of sodium ion batteries.Among them,the O3-type Na Ni_(1/3)Fe_(1/3)Mn_(1/3)O_(2)(NFM333)has different effects on the performance of sodium-ion batteries due to the different properties of its three different transition metals.14 elements with 4 valence levels are selected to dope the Ni sites of NFM333.Based on the density functional theory,the change of volume rate,layer spacing,sodium removal,migration barrier,de-embedding voltage,and lattice oxygen activity of materials before and after doping are investigated in order to evaluate the structural stability,cycling performance,diffusion rate and safety performance of the materials as cathode materials of sodium-ion batteries.Doping with low-valent elements is more stable and can increase the average voltage,while doping with high-valent elements will inhibit the O/P phase transition and have a faster diffusion rate.The performance comparison before and after doping provides ideas for the development of excellent cathode materials.

关 键 词：钠离子电池 正极材料 金属掺杂 密度泛函理论 

分 类 号：TM911.1[电气工程—电力电子与电力传动]