摘要
锂硫电池被广泛认为最具潜力的下一代储能体系,但是锂硫电池的技术瓶颈使其实用化过程遇到诸多困难。全球"材料基因组"计划的开展促进第一性原理在储能材料领域的广泛应用。综述近年来第一性原理在锂硫电池正极材料中的应用,从4个方面分析多硫化物的吸附作用、充放电机理、锂离子的扩散及电子结构对锂硫电池的穿梭效应、容量、循环稳定性等问题的影响。通过第一性原理计算将宏观性能与微观本质相关联,展望其在锂硫电池中的应用前景,为进一步设计硫正极材料提供参考。
Lithium-sulfur(Li-S) batteries are widely regarded as the most promising generation of energy storage systems,but the technical bottlenecks of Li-S batteries have made it difficult to make them practical.The global "Material Genome Initiative" promotes the widespread use of first-principles in energy-storage materials.The recent application of the first-principles in cathode materials,including the influences of adsorption effect of polysulfide,charging-discharging mechanism,lithium ions diffusion and electronic structure on the performances of Li-S batteries,such as shuttle effect,the capacity and cycle stability were reviewed.Combined macro performance and micro essentials by first-principles calculations,the application prospects of Li-S batteries were given to provide a reference for further design of sulfur cathode materials.
作者
陈跃辉
杨绍斌
李思南
董伟
沈丁
CHEN Yue-hui;YANG Shao-bin;LI Si-nan;DONG Wei;SHEN Ding(College of Materials Science and Engineering, Liaoning Technical University, Fuxin 123000, China;College of Science, Liaoning Technical University, Fuxin 123000, China)
出处
《中国有色金属学报》
EI
CAS
CSCD
北大核心
2018年第11期2313-2326,共14页
The Chinese Journal of Nonferrous Metals
基金
国家自然科学基金资助项目(51274119)~~
关键词
锂硫电池
第一性原理
正极材料
lithium-sulfur battery
first-principle
cathode material
