Theoretical kinetic quantitative calculation predicted the expedited polysulfides degradation  

作　　者：Siyu Zhang Xianchao Rong Tao Li Wenjie Ren Hao Ren Linjie Zhi Mingbo Wu Zhongtao Li 

机构地区：[1]State Key Laboratory of Heavy Oil Processing,College of Chemical Engineering,China University of Petroleum(East China),Qingdao 266580,China [2]National Engineering Center of Coal slurry and Coal Chemical Co.,Ltd.,LTD,Jinan 250014,China

出　　处：《Nano Research》2023年第10期12035-12042,共8页纳米研究（英文版）

基　　金：the Natural Science Foundation of Shandong,China(Nos.ZR2020JQ21 and ZR2021ZD24);the National Natural Science Foundation of China(Nos.51873231 and 22138013);the Financial Support from Taishan Scholar Project(No.tsqn201909062),the Technology Foundation of Shandong Energy Group Co.,LTD.(Nos.YKZB2020-176 and J2020004);the Fundamental Research Funds for the Central Universities(No.20CX05010A).

摘　　要：The performance of lithium-sulfur battery is restricted by the lower value of electrode conductance and the sluggish LiPSs degradation kinetics.Unfortunately,the degradation rate of polysulfides was mostly attributed to the catalytic energy barrier in previous,which is unable to give accurate predictions on the performance of lithium-sulfur battery.Thereby,a quantitative framework relating the battery performance to catalytic energy barrier and electrical conductivity of the cathode host is developed here to quantitate the tendency.As the model compound,calculated-Ti_(4)O_(7)(c-Ti_(4)O_(7))has the highest comprehensive index with excellent electrical conductivity,although the catalytic energy barrier is not ideal.Through inputting the experimental properties such as impedance and charge/discharge data into the as-build model,the final conclusion is still in line with our prediction that Ti_(4)O_(7)host shows the most excellent electrochemical performance.Therefore,the accurate model here would be attainable to design lithium-sulfur cathode materials with a bottom–up manner.

关 键 词：lithium-sulfur batteries shuttle effect polysulfide degradation first-principles calculation semi-empirical model 

分 类 号：O64[理学—物理化学]