Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS<sub>2</sub> Disulfide
Shuang Chen, Yong Pan
Abstract
Limited by the intrinsic semiconductor behavior and the number of active sites, the application of MoS 2 as an electrocatalyst is hindered. Doping is an easiest strategy to improve its properties. In addition, it is found that the interlayer-regulatory can be used as another strategy to improve the catalytic properties of MoS 2 . Therefore, we apply the first-principles method to systematically study the effect of interlayer doping on the catalytic properties of MoS 2 disulfide. Furthermore, we investigate the influence of the interlayer-doped systems on the catalytic hydrogen evolution of MoS 2 . The results show that the interlayer doping strengthens the interaction between the monolayer of MoS 2, which is beneficial to improve the structural stability. Importantly, interlayer doping promotes local hybridization at the Fermi level inducing the interlayer-doped MoS 2 to show a degree of metallic behavior. As a result, it is obviously beneficial to improve the catalytic hydrogen evolution effect of MoS 2 . Finally, it is found that hydrogenated C-doped MoS 2, with excellent geometric and structural stability, shows the best catalytic hydrogen evolution effect because the weak local hybridization of C-2p at the Fermi level weakens the interaction between Mo and S.