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Lithium/sodium-sulfur (Li-S/Na-S) batteries have emerged as promising next-generation energy storage systems due to their high theoretical energy density and cost-effectiveness. However, their practical implementation is hindered by the polysulfide shuttle effect and sluggish redox kinetics at the cathode-electrolyte interface. This study employs first-principles calculations to systematically evaluate the BC2P monolayer as a novel catalyst for Li-S batteries. The unique B-P-C coordination environment of BC2P simultaneously enables the thermodynamic stability and efficient charge transfer. Remarkably, BC2P demonstrates strong polysulfide anchoring capability, effectively suppressing the shuttle effect. Furthermore, BC2P significantly reduces the energy barrier for polysulfide reduction reactions to 0.32 eV and 0.45 eV for the Li-S/Na-S system, confirming its catalytic activity. The unique B-P-C coordination environment creates active sites that simultaneously enhance polysulfide adsorption and conversion kinetics. Notably, nonmetallic single-atom doping transforms BC2P into a metallic conductor, further strengthening the adsorption and reducing the reaction barriers, with B-doped BC2P exhibiting the most favorable catalytic activity (energy barrier as 0.07 eV and 0.23 eV for Li-S/Na-S system). These findings establish BC2P as a promising cathode material that addresses both the shuttle effect and kinetic limitations in Li-S batteries, providing new insights for the design of high-performance sulfur hosts. © 2025 Elsevier B.V.
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Applied Surface Science
ISSN: 0169-4332
Year: 2026
Volume: 715
6 . 3 0 0
JCR@2023
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 1
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