Effective Screening Descriptor for MXenes to Enhance Sulfur Reduction in Lithium–Sulfur Batteries

MXenes, two-dimensional transition (2D) metal carbides/nitrides, have shown promise as cathodic catalysts for accelerating the conversion of lithium polysulfides (LiPSs) in lithium-sulfur (Li-S) batteries due to their diverse redox-active sites and rapid electron transfer. However, efficiently screening the optimal cathodic catalysts out of thousands of MXenes is challenging. To address this, we developed a model that accurately predicts the thermodynamic energy barrier of the rate-limiting step in Li-S batteries. Our model relates the local chemical reactivity of the MXene sites to the p-band center of the terminations and the electronegativity of subsurface transition metals. The accuracy of the model was verified through density functional theory calculations and contrast experiments in pure and Zn-doping MXenes qualitatively. By utilizing this model, we screened a large library of MXenes (27 types of five-atom-layer MXenes) and identified Ti₂CS₂, Mo₂CS₂, and W₂CS₂ as potential cathodic catalysts for Li-S batteries.