Catalytic properties of borophene/MoS2 heterojunctions for hydrogen evolution reaction under different stacking conditions

Borophene and MoS2 are promising two-dimensional functional materials because of their advantageous high specific surface areas. However, due to their instability and inert surface factors, they do not perform well in the hydrogen evolution reaction as the catalyst. To solve these problems, heterost...

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Bibliographic Details
Published in:Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2022-01, Vol.10 (46), p.24866-24876
Main Authors: Ende Yu, Pan, Yong
Format: Article
Language:English
Subjects:
Adsorption
Borophene
Catalysts
Chemical precipitation
Electron distribution
Electron transport
Evolution
Free energy
Functional materials
Gibbs free energy
Heterojunctions
Heterostructures
Hydrogen
Hydrogen evolution reactions
Molybdenum disulfide
Noble metals
Photoresponse
Platinum
Stacking
Surface chemistry
Surface stability
Ultraviolet radiation
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Summary:Borophene and MoS2 are promising two-dimensional functional materials because of their advantageous high specific surface areas. However, due to their instability and inert surface factors, they do not perform well in the hydrogen evolution reaction as the catalyst. To solve these problems, heterostructures combine the advantages of each component to achieve a synergistic performance. Therefore, we constructed borophene/MoS2 heterojunctions to investigate their catalytic hydrogen evolution reaction performances. Using different stacking methods, four borophene/MoS2 heterojunction models were designed. The results show that borophene@S2/MoS2 has the best catalytic hydrogen precipitation performance. This borophene@S2/MoS2 has a hydrogen adsorption Gibbs free energy of −0.024 eV, which is better than that of the commercial noble metal platinum. In particular, this borophene@S2/MoS2 has a better exchange current and overpotential. Essentially, the better catalytic performance of borophene@S2/MoS2 is related to three factors. First, the heterojunction enhances the electron transport capacity of borophene@S2/MoS2. Second, the structure after hydrogen adsorption further promotes the conductivity of the catalyst and facilitates the catalytic hydrogen precipitation reaction. Third, the unique stacking gives the hydrogenated borophene@S2/MoS2 a special electron distribution. Finally, it was found that borophene@S2/MoS2 has an intense photoresponse in the ultraviolet light range and has potential in photocatalysis.
ISSN:2050-7488
2050-7496
DOI:10.1039/d2ta05928b