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首页> 外文期刊>Catalysis science & technology >Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting
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Probing the active sites of newly predicted stable Janus scandium dichalcogenides for photocatalytic water-splitting

机译：探索新预测的活跃网站稳定Janus钪dichalcogenides光催化水分解

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The Janus structures of transition metal dichalcogenides with intrinsic dipoles have recently drawn attention as efficient candidates in the class of non-precious metal photocatalysts for water splitting. Here, we have proposed Janus ScXY (X/Y = S, Se, or Te, X not equal Y) monolayers as promising catalysts for the hydrogen evolution reaction (HER). We have thoroughly investigated the structural stabilities of the ScXY monolayers, as a primary step to understand the splitting mechanism more accurately. It has been observed that Janus ScSSe and ScSeTe monolayers are dynamically, thermally and mechanically stable, whereas the ScSTe monolayer is dynamically unstable. Moreover, based on hybrid functional (HSE06) calculations, these stable ScSSe and ScSeTe monolayers are semiconductors with direct band gaps of 1.810 and 0.921 eV, respectively. Considering spin-orbit coupling on top of the HSE06 calculations results in an insignificant change in the band gaps. The steady optical responses of Janus ScSSe and ScSeTe, respectively, in the visible and near IR spectra demonstrate their photocatalytic activities in the respective regions. Interestingly, we have observed excellent performance shown by the ScSeTe monolayer, where both surfaces are catalytically active, and maintain close to thermoneutral conditions with near-zero adsorption free energy at different H* coverages. Comparatively, the ScSSe monolayer shows poor performance for the HER due to strong bonds with the adsorbed hydrogen. Also, it has been confirmed that even the application of +/- 2% strain on the ScSSe monolayer does not enhance its HER activity. Our theoretical predictions demonstrate that out of all the Janus ScXY monolayers studied here, ScSeTe is the most active catalyst for the HER to efficiently split water, which certainly could make it worth performing further experimental investigations.
机译：Janus结构过渡金属dichalcogenides与固有偶极子最近关注候选人一样有效类的non-precious金属催化剂对水分裂。ScXY (X / Y = S,或Te, X不等于Y)单层膜的有前途的催化剂析氢反应(她)。彻底调查的结构作为一个初级ScXY单层膜的稳定性更一步了解分裂机制准确。动态和ScSeTe单层膜,热和机械稳定,而ScSTe单层是动态不稳定的。基于混合功能(HSE06)计算,这些稳定的ScSSe ScSeTe单层膜直接带隙半导体的1.810分别0.921 eV。耦合的HSE06计算结果在一个无关紧要的带隙的变化。Janus ScSSe和稳定的光学响应分别ScSeTe中的可见光和近红外光谱展示他们的光催化在各自的地区活动。有趣的是,我们观察到优秀性能所示ScSeTe单层,表面催化地活跃,和保持密切与热中性的条件接近于零的吸附自由能在不同H *保险。显示了她由于强劲表现不佳与吸附氢债券。被证实,即便是+ / -的应用2%应变ScSSe单层不增强她的活动。所有Janus ScXY证明单层膜研究,ScSeTe是最活跃的催化剂有效分割水,当然可以让它的价值进行进一步的实验调查。

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