Noble metal interlayer-doping enhances the catalytic activity of 2H–MoS2 from first-principles investigations

Abstract

Recent studies show that the interlayers regulatory can be used as an approach to increase catalytic activity of 2H–MoS2 for hydrogen evolution reaction. Although the noble metals are better catalyst, the effect of noble metal interlayer doping on 2H–MoS2 is unclear. To this end, we apply first-principles method to investigate the structural stability of the noble metal interlayer doped 2H–MoS2. In particular, we investigate the influence of noble metal interlay doping on the catalytic hydrogen evolution activity of 2H–MoS2. The result shows that the noble metal interlayer doping is beneficial to improve the electronic transport near Fermi level. Moreover, it is found that the Ru-doped 2H–MoS2 has better thermodynamic stability compared to the Au-doping, Pd-doping and Pt-doping. Importantly, the noble metal interlayer doping strengthens the interaction between single layers in comparison with the weak van der Waals force between single layers of the pristine 2H–MoS2. Finally, it is found that four noble metals interlayer doping increase the catalytic hydrogen evolution activity of 2H–MoS2. In particular, the Ru-doped 2H–MoS2 has better catalytic activity because the transfer of the Ru-4d state from low energy region to high energy region, which weakens the interaction between Mo and S.