(1. 辽宁工程技术大学 材料科学与工程学院，阜新 123000；
2. 辽宁工程技术大学 理学院，阜新 123000)
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。
关键字: 锂硫电池；第一性原理；正极材料
（1. College of Materials Science and Engineering, Liaoning Technical University, Fuxin 123000, China;
2. College of Science, Liaoning Technical University, Fuxin 123000, China）
Abstract: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.
Key words: lithium-sulfur battery; first-principle; cathode material
