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

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. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.