Theoretical kinetic quantitative calculation predicted the expedited polysulfides degradation

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-Ti₄O₇ (c-Ti₄O₇) 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 Ti₄O₇ 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.