不同堆积条件下硼烯/MoS2异质结析氢反应的催化性能,Journal of Materials Chemistry A

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不同堆积条件下硼烯/MoS2异质结析氢反应的催化性能
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2022-11-08 , DOI: 10.1039/d2ta05928b
Ende Yu ₁ , Yong Pan ₁

Affiliation

硼烯和 MoS ₂是有前途的二维功能材料，因为它们具有高比表面积的优势。然而，由于它们的不稳定性和惰性表面因素，它们作为催化剂在析氢反应中表现不佳。为了解决这些问题，异质结构结合了每个组件的优点以实现协同性能。因此，我们构建了硼烯/MoS ₂异质结来研究它们的催化析氢反应性能。使用不同的堆叠方法，设计了四种硼烯/MoS ₂异质结模型。结果表明，borophene@S2/MoS ₂具有最好的催化析氢性能。这种硼烯@S2/MoS ₂氢吸附吉布斯自由能为-0.024 eV，优于商业贵金属铂。特别地，这种borophene@S2/MoS ₂具有更好的交换电流和过电势。本质上，borophene@S2/MoS ₂更好的催化性能与三个因素有关。首先，异质结增强了 borophene@S2/MoS ₂的电子传输能力。其次，吸氢后的结构进一步提升了催化剂的导电性，有利于催化析氢反应。第三，独特的堆叠使氢化硼烯@S2/MoS ₂具有特殊的电子分布。最后发现，borophene@S2/MoS ₂在紫外光范围内具有强烈的光响应，具有光催化的潜力。

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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, 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.

更新日期：2022-11-08

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