P‐doped RuSe 2 on Porous N‐Doped Carbon Matrix as Catalysts for Accelerated Sulfur Redox Reactions

Abstract Monocomponent catalysts exhibit the limited catalytic conversion of polysulfides due to their intrinsic electronic structure, but their catalytic activity can be improved by introducing heteroatoms to regulate its electronic structure. However, the rational selection principles of doping elements remain unclear. Here, we are guided by theoretical calculations to select the suitable doping elements based on the balanced relationship between the adsorption strength of lithium polysulfides (LiPSs) and catalytic activity of lithium sulfide. We apply the screening method to develop a new catalyst of phosphorus doped RuSe 2 , manifesting the further enhanced conductivity compared with original RuSe 2 , facilitating charge transfer and further modulating the d‐band center of RuSe 2 , thereby augmenting its effectiveness in interacting with LiPSs. Consequently, the assembled cell exhibits an areal capacity of 7.7 mAh cm −2 , even under high sulfur loading of 8.0 mg cm −2 and a lean electrolyte condition (5.0 μL mg −1 ). This rational screening strategy offers a robust solution for the design of advanced catalysts in the field of lithium‐sulfur batteries and potentially other domains as well.