Mechanism guided design of Te modified carbon hosts via p–band center modulation for ultra stable lithium–sulfur batteries

Driven by the demand for ultrahigh theoretical energy densities, Li–S batteries are highly attractive for the low-altitude economy and embodied robotics. However, their commercial application is critically bottlenecked by the Sabatier trade-off between efficient polysulfide trapping and rapid catalytic conversion. Herein, we propose a mechanism-guided research paradigm of “DFT prediction-Material preparation-Performance verification” to systematically screen Te-modified carbon materials, integrating the frequently overlooked role of oxygen during synthesis as a critical variable to develop advanced sulfur hosts. Theoretical analysis reveals that Te–O paris modulate the p -band center of the carbon matrix to optimize the adsorption energy of LiPSs, while significantly lowering the activation barriers for sulfur species conversion through localized electron donation. Guided by these theoretical insights, the TOC cathode exhibits an ultrahigh initial specific capacity and outstanding rate performance, achieving remarkable long-term stability over 2000 cycles even at a high rate of 4 C. Furthermore, under stringent practical conditions of high areal sulfur loading and low electrolyte, the TOC cathode achieves a superior areal capacity of 4.8 mAh cm^–2. This work presents a new approach to designing sulfur hosts, accelerating the commercialization of practical Li–S batteries.