(1. 遼寧工程技術(shù)大學(xué) 材料科學(xué)與工程學(xué)院，阜新 123000；
2. 遼寧工程技術(shù)大學(xué) 理學(xué)院，阜新 123000)
摘 要: 鋰硫電池被廣泛認(rèn)為最具潛力的下一代儲(chǔ)能體系，但是鋰硫電池的技術(shù)瓶頸使其實(shí)用化過(guò)程遇到諸多困難。全球“材料基因組”計(jì)劃的開展促進(jìn)第一性原理在儲(chǔ)能材料領(lǐng)域的廣泛應(yīng)用。綜述近年來(lái)第一性原理在鋰硫電池正極材料中的應(yīng)用，從4個(gè)方面分析多硫化物的吸附作用、充放電機(jī)理、鋰離子的擴(kuò)散及電子結(jié)構(gòu)對(duì)鋰硫電池的穿梭效應(yīng)、容量、循環(huán)穩(wěn)定性等問(wèn)題的影響。通過(guò)第一性原理計(jì)算將宏觀性能與微觀本質(zhì)相關(guān)聯(lián)，展望其在鋰硫電池中的應(yīng)用前景，為進(jìn)一步設(shè)計(jì)硫正極材料提供參考。
關(guān)鍵字: 鋰硫電池；第一性原理；正極材料
（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
