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

• DOI: 10.1021/jacs.3c01834
• Publication Date: 2023-06-05T18:33:58Z
• Authors: Min Fang; Jiawei Han; Shiyu He; Ji-Chang Ren; Shuang Li; Wei Liu
• Keywords: MXenes; Electronegativity

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 optimal out thousands MXenes is challenging. To address this, we developed a model that accurately predicts thermodynamic energy barrier rate-limiting step Li-S batteries. Our relates local chemical reactivity MXene p-band center terminations electronegativity subsurface metals. The accuracy was verified through density functional theory calculations contrast experiments pure Zn-doping qualitatively. By utilizing this model, screened large library (27 types five-atom-layer MXenes) identified Ti2CS2, Mo2CS2, W2CS2 potential