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The Catalytic Effect of C3B-CP and SiC-CP Heterojunctions in Accelerating the Sulfur Conversion Kinetics of
Yue Wang1, Shaoqiang Wu1, Wanlin Xu1
1College of Science, Xizang University, Lhasa850000, China.
Abstract:
The practical application of room-temperature sodium-sulfur (Na-S) batteries is hindered by the polysulfide shuttle effect and sluggish sulfur conversion kinetics. This study systematically investigated the anchoring and catalytic capabilities of two-dimensional carbide monolayers (C3B, CP, SiC) and their van der Waals heterojunctions towards sodium polysulfides (NaPSs) using first-principles calculations. While CP monolayer demonstrates superior intrinsic catalytic activity for Na2S decomposition and Na+ diffusion, the main highlight of this work lies in the strategic construction of C32S decomposition and Na3+ diffusion, the main highlight of this work lies in the strategic construction of C3B/CP and SiC/CP heterojunctions. These heterostructures achieve precise regulation of the catalytic pathway, drastically reducing the Na2S dissociation barrier to 0.33 and 0.11 eV and the Na+ migration barrier to 0.04 and 0.15 eV, respectively. The interfacial synergy within the heterojunctions enhances charge transfer and optimizes the reaction energetics. Our findings verify the feasibility of a heterojunction engineering strategy for developing high-performance sulfur hosts and provide a fundamental understanding of the catalytic regulation mechanism in Na-S batteries.
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