Strongly Coupled W2C Atomic Nanoclusters on N/P‐Codoped Graphene for Kinetically Enhanced Sulfur Host

Abstract Lithium–sulfur batteries are deemed to be one of the most promising energy storage alternatives due to the high theoretical capacity and cost‐effectiveness. The significant challenge in exploring novel sulfur host materials is to simultaneously inhibit the shuttle effect and heighten the reaction kinetics. Herein, a novel hybrid host consisting of W 2 C atomic nanoclusters (NCs) grown on a N/P‐codoped graphene framework (W 2 C@N/P‐rGO) is designed and fabricated for the first use in lithium–sulfur batteries. By means of first‐principle calculations and the kinetics analysis including lithium ion diffusion coefficient and charge transfer resistance, the introduction of W 2 C atomic NCs benefits the enhancement of electrochemical kinetics on a polar hybrid conductor. Furthermore, the intense ability of chemically sequestrating the soluble polysulfides by W 2 C atomic NCs ensures the high utilization of sulfur, making the high capacity retention. With a high sulfur loading of 3.1 mg cm −2 , the W 2 C@N/P‐rGO/sulfur composite cathode indicates a significantly enhanced electrochemical performance. This work may open up a new avenue to design novel host candidates for advanced lithium–sulfur batteries.