2F5Li3對Li2S的吸附能力，即抑制其“穿梭”的能力?；诿芏确汉碚摰牡谝恍栽矸椒ǎㄟ^CASTEP軟件對Cs2F5Li3與Li2S進(jìn)行了模擬計算，得到Cs2F5Li3對Li2S的結(jié)合能為 –2.53 eV。為了探究吸附的機(jī)理，計算分析了體相Cs2F5Li3、體相Li2S、Li2S(100)、Cs2F5Li3(001)以及Cs2F5Li3(001)-Li2S(100)的基本性質(zhì)、電子結(jié)構(gòu)和電荷轉(zhuǎn)移。結(jié)果表明，結(jié)合能是由兩切面結(jié)合后，F(xiàn) 2p和Li 1s2s、S 3p和Li 1s2s形成的離子 鍵，S 3p和F 2p之間形成的共價鍵，與體系內(nèi)鍵的弛豫交換能量提供。切面后，Cs2F5Li3(001)比Cs2F5Li3有更強的化學(xué)活性，Li2S晶體由半導(dǎo)體性向金屬性轉(zhuǎn)變，Cs2F5Li3(001)-Li2S(100)體系金屬性增加，導(dǎo)電性能更強，光電效應(yīng)比Cs2F5Li3(001)更強。吸附能計算結(jié)果表明Cs2F5Li3能夠抑制因Li2S的擴(kuò)散而帶來的“穿梭效應(yīng)”，有利于緩解Li2S導(dǎo)致的LSBs反應(yīng)動力學(xué)緩慢、活性低、電池容量下降等問題，對提高鋰硫電池的性能具有較強的理論參考價值。;Lithium-sulfur batteries (LSBs) have extremely high theoretical energy density and low-cost cathode materials. However, the recycling of LSBs will produce polysulfides (LiPSs), which has a serious “shuttle effect”, resulting in highly polarized batteries, impaired battery performance, and even safety issues, and making the application of LSBs still extremely challenging. In this work, the binding energy of was used to discuss the absorption capacity of Cs2F5Li3 to Li2S, i.e., the ability to inhibit its “shuttle effect”. Based on the first-principles method of density functional theory, Cs2F5Li3 and Li2S were simulated by CASTEP software, and the binding energy of Cs2F5Li3 to Li2S is –2.53 eV. In order to explore the mechanism of adsorption, the basic properties, electronic structures, and charge transfer of Cs2F5Li3 and Li2S bulk phases, Li2S(100), Cs2F5Li3(001), and Cs2F5Li3(001)-Li2S(100) were used for analysis. The results show that the binding energy is provided by the ionic bond between F 2p and Li 1s2s as well as S 3p and Li 1s2s, the covalent bond between S 3p and F 2p, and the relaxation exchange energy of the bonds in the system. After the section, Cs2F5Li3(001) has stronger chemical activity than Cs2F5Li3, and Li2S crystal changes from semiconductor property to metallic property. The metallic property of Cs2F5Li3(001)-Li2S(100) system improves, electrical conductivity is stronger, and photoelectric effect is stronger than that of Cs2F5Li3(001). The adsorption energy calculation results show that Cs2F5Li3 can inhibit the “shuttle effect” caused by the diffusion of Li2S, which is conducive to alleviate the problems such as slow reaction kinetics, low activity, and reduced battery capacity caused by Li2S, and it has a strong theoretical reference value for improving the performance of LSBs."/>