Unraveling the enhanced sodium-storage mechanism in a strongly bonded 2D honeycomb borophene/boron phosphide heterostructure

The growing modern demand for battery capacity is driving the development of high-capacity metal-ion battery anodes for future energy storage. Two-dimensional (2D) material-based heterostructures have shown advantages as alternative anodes due to their enhanced adsorption capacity. The lightweight n...

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Veröffentlicht in:Applied physics letters 2024-09, Vol.125 (14)
Hauptverfasser: Fan, Junming, Chen, Haiyuan, Niu, Xiaobin
Format: Artikel
Sprache:eng
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Zusammenfassung:The growing modern demand for battery capacity is driving the development of high-capacity metal-ion battery anodes for future energy storage. Two-dimensional (2D) material-based heterostructures have shown advantages as alternative anodes due to their enhanced adsorption capacity. The lightweight nature of honeycomb borophene (HB) is beneficial for serving as a high-capacity anode but is constrained by structural instability arising from electron deficiency. In this study, using first-principles calculations, we propose a HB/boron phosphide (BP) heterostructure as an anode for both lithium-ion batteries and sodium-ion batteries (SIBs). The heterostructure engineering not only stabilizes the HB structure but also leads to a bonding heterostructure instead of common van der Walls type. The HB/BP demonstrates robust structural stability and reversibility when multiple ions are stored. In addition, the HB/BP offers stable storage sites and low diffusion barriers for lithium (0.31 eV) and sodium (0.28 eV), indicating rapid charging–discharging performance. Notably, the predicted maximum sodium storage capacity reaches 2402 mAh/g, surpassing that of the constituent monolayers and most 2D heterostructures. The underlying mechanism for high storage capacity is elucidated through detailed charge image model analysis, offering atomistic-scale insights for constructing high-capacity anodes. All results suggest that the presented HB/BP is a promising anode candidate for SIBs and opens an avenue for stabilizing HB in energy storage.
ISSN:0003-6951
1077-3118
DOI:10.1063/5.0224095