First-Principles Screening of TM@C4N4 Single-Atom Catalysts for Lithium-Sulfur Batteries

Key Points

• The aim is to investigate structure-function relationships of single-atom catalysts in lithium-sulfur batteries at an atomic level.
• Conducted first-principles screening of various single-atom catalysts
• Analyzed polysulfide adsorption properties
• Evaluated sulfur-conversion kinetics
• Identified optimal single-atom catalysts for enhanced lithium-sulfur battery performance
• Demonstrated improved adsorption of polysulfides
• Showed accelerated sulfur-conversion kinetics with selected catalysts