摘要
锂硫电池因具备一系列优势而应用前景广阔,但缺点阻滞了其工业化进程。针对锂硫电池中产生的多硫化物穿梭效应和正极终产物Li_(2)S不导电缺憾,采用基于密度泛函理论的第一性原理计算,研究了Li_(2)S在CoSe_(2)表面的吸附性能、锂离子在CoSe_(2)表面的迁移行为。结果表明:CoSe_(2)对Li_(2)S通过S-Co和Li-Se方式呈现出较强的化学吸附作用,且对锂离子的迁移能垒小,可有效缓解穿梭效应和Li_(2)S的不规则沉积,提高活性物质利用率,增加电池理论比容量,为锂硫电池锚定材料的选取提供了理论依据。
Lithium⁃sulfur batteries have broad application prospects due to lots of advantages.However,a series of disadvantages hinder the industrialization process.In order to solve the shuttle effects of polysulfides and the non⁃conductivity of the final Li_(2)S in the cathode of lithium⁃sulfur batteries,the adsorption performance of Li_(2)S and the migration behavior of lithium ions on the surface of CoSe_(2)were studied by using first⁃principles calculation based on the density functional theory.The results show that CoSe_(2)exhibits a strong chemical effect on Li_(2)S through S-Co and Li-Se modes,and has a small migration barrier for lithium ions,which can effectively alleviate the shuttle effect and the irregular deposition of Li_(2)S,improve the utilization rate of active substances,increase the theoretical specific capacity of batteries,and provide a theoretical basis to select the anchoring materials for lithium⁃sulfur batteries.
作者
宋丽红
张敏刚
郭锦
SONG Lihong;ZHANG Min'gang;GUO Jin(Department of Mechanical and Electrical Engineering,Shanxi Institute of Economic Management,Taiyuan 030024,China;School of Materials Science and Engineering,Taiyuan University of Science and Technology,Taiyuan 030024,China)
出处
《兵器材料科学与工程》
CAS
CSCD
北大核心
2023年第5期41-46,共6页
Ordnance Material Science and Engineering
基金
山西省自然科学基金(202203021222195)
山西省高等学校科技创新项目(二硒化物作为锂硫电池正极锚定材料的第一性原理研究)。
关键词
锚定材料
吸附性能
穿梭效应
迁移行为
anchoring materials
adsorption performance
shuttle effect
migration behavior
