2D semiconducting nanosheets of Transition Metal Dichalcogenides are attractive materials for solar energy conversion because of their unique absorption properties. Here, we show that Mo thio- and oxo-thio-complexes anchored on 2D p-WSe₂ nanosheets considerably boost water splitting under visible light irradiation with photocurrent density up to 2.0 mA cm⁻² at -0.2 V/NHE. Besides developing high electro-catalytic activity, the Mo-complexes film is also shown to be capable of healing surface defects. We propose that the observed healing of surface defects arises from the strong adsorption on point defects of the 2D WSe₂ substrate of Mo complexes such as (MoS₄)^2-, (MoOS₃)^2-, (Mo₂S₆O₂)^2- as supported by DFT calculations. In addition, the thio-, oxo-thio Mo complexes films are shown to enhance charge carrier separation and migration favouring the hydrogen evolution reaction, putting forward the use of thio-, oxo-thio-Mo complexes as a multicomponent passivation layer exhibiting multiple properties.

过渡金属二硫属化物的二维半导体纳米片因其独特的吸收性能而成为太阳能转化的有吸引力的材料。在这里，我们表明，锚定在2D p-WSe ₂纳米片上的Mo硫代和氧代硫代复合物在可见光照射下以-0.2 V / NHE的光电流密度高达2.0 mA cm ^-2大大促进了水的分裂。除了显示出高的电催化活性外，Mo-络合物薄膜还显示出能够修复表面缺陷的能力。我们建议观察到的表面缺陷的修复是由于Mo络合物的2D WSe ₂衬底（如（MoS ₄）^2-，（MoOS ₃）DFT计算支持₂ ^-，（Mo ₂ S ₆ O ₂）^2-。此外，硫代，氧代-硫代钼配合物薄膜可增强载流子的分离和迁移，有利于氢的逸出反应，从而提出了将硫代，氧代-硫代-钼配合物用作具有多种特性的多组分钝化层的用途。 。