Intrinsic Regularity of Catalytic Cobalt Chalcogenides in Lithium‐Sulfur Battery: Theoretical Study Delivers New Insights

Abstract

Cobalt chalcogenides CoX 2 (X=S, Se, Te) render great performance of lithium-sulfur batteries based on catalytic capacity to alleviate shuttle effect. Given that S/Se/Te belong to the same main group, the outstanding cycling stability delivered by CoTe 2 aroused the curiosity about the uniqueness of CoTe 2 and intrinsic laws of cobalt chalcogenide. Herein, comprehensive theoretical study delivers new insights into the intrinsic laws of CoX 2 : the relative vertical distance of two X atomic layers (rather than atom electro-negativity) mainly controls adsorption; CoX 2 mainly regulates the charging process (rather than discharging process) thus contributes to great cycling stability. On this basis, the advantages of CoTe 2 are three-fold: moderate polysulfide adsorption, facile ion transport capacity, and surprisingly great promotion of charging process. It is hope the results will facilitate the development of cobalt chalcogenides, especially tellurides as catalytic material in lithium sulfur batteries.