Design rules for anion-doped catalysts revealed by p-p-s orbital coupling in Li-S chemistry.

ABSTRACT: A rational design principle for selecting optimal anion dopants in transition-metal compounds to enhance sulfur redox activity is lacking in Li-S batteries. Herein, we propose an accurate p-p-s orbital electronic coupling descriptor (involving the p-orbitals of anion dopants and anions in transition-metal compounds and the s-orbitals of Li in lithium polysulfides) as a criterion for choosing anion dopants to guide the development of efficient anion-doped Li-S catalysts through machine-learning, theoretical, and experimental validation. We reveal the relationship between the electronic properties of various anion-doped WSe₂ and the thermodynamics and kinetics of sulfur redox. Our findings show that moderate p-p-s orbital electronic coupling optimizes polysulfide adsorption, facil

SUBMITTER: Wang W 

PROVIDER: S-EPMC12678606 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature