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author:

Xu, Nengshen (Xu, Nengshen.) [1] | Xie, Rui (Xie, Rui.) [2] | Yang, Xuhui (Yang, Xuhui.) [3] | Xiong, Rui (Xiong, Rui.) [4] | Wen, Cuilian (Wen, Cuilian.) [5] | Sa, Baisheng (Sa, Baisheng.) [6]

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EI

Abstract:

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.

Keyword:

Atoms Catalyst activity Cathode materials Cathodes Coordination reactions Cost effectiveness Doping (additives) Energy barriers Kinetics Lithium batteries Lithium compounds Polysulfides Reaction kinetics Sulfur Sulfur compounds Thermodynamic stability

Community:

  • [ 1 ] [Xu, Nengshen]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350007, China
  • [ 2 ] [Xu, Nengshen]Materials Genome Institute, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350108, China
  • [ 3 ] [Xie, Rui]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350007, China
  • [ 4 ] [Yang, Xuhui]College of Environmental and Resource Sciences, College of Carbon Neutral Modern Industry, Fujian Key Laboratory of Pollution Control & Resource Reuse, Fujian Normal University, Fuzhou; 350007, China
  • [ 5 ] [Xiong, Rui]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350116, China
  • [ 6 ] [Wen, Cuilian]Materials Genome Institute, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350108, China
  • [ 7 ] [Sa, Baisheng]Materials Genome Institute, College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350108, China

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Source :

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

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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