摘要
锂硫电池因为比当前锂离子电池更高的能量密度和更低的成本,因此有望成为下一代储能设备,但是锂硫电池由于“穿梭效应”而影响快速发展。随着理论计算的发展,综述了近几年锂硫电池正极材料的第一性原理计算,将正极材料分为三类:碳骨架材料、金属化合物材料、其他种类材料。通过第一性原理计算正极材料对多硫化锂的吸附,从微观角度认识吸附机制,并展望理论计算在锂硫电池中的发展前景,为锂硫电池正极材料的选取提供方向。
Lithium-sulfur batteries are expected to be the next-generation of energy storage devices due to their higher energy capacity and lower cost compared with traditional lithium-ion batteries,but the rapid development of lithium-sulfur batteries is limited by“shuttle effect”.With the development of theoretical calculation,this paper reviewed the first-principles calculation of cathode materials for lithium sulfur batteries in recent years from carbon skeleton materials,metal compound materials and other kinds of materials.The adsorption of lithium polysulfide by cathode material was calculated through first-principles calculation to understand the adsorption mechanism from the microscopic perspective.The development prospects of theoretical calculations in lithium-sulfur batteries were also discussed,providing a direction for the selection of cathode materials for lithium-sulfur batteries.
作者
刘普训
解勤兴
Liu Puxun;Xie Qinxing(School of Materials Science and Engineering,Tiangong University,Tianjin 300387)
出处
《化工新型材料》
CAS
CSCD
北大核心
2023年第S01期47-51,62,共6页
New Chemical Materials
关键词
锂硫电池
第一性原理计算
穿梭效应
lithium-sulfur battery
first-principles calculation
shuttle effect
