Development of 2D MoS2 and Ni-DOPED MoS2 materials and their application

Abstract

The two-dimensional layered sulphides (MoS2, VS2, WS2) have activated acute scholarly interest. In this study, we are computationally and theoretically studied 2D monolayer MoS2 and Ni doped MoS2 materials. We found that the band structure and total density of states (DOS) using Crystal 17 and Crystal 14 suit codes from these materials. After we have studied Ni doped MoS2 materials for the hydrogen evolution reaction (HER), which exhibits improved catalytic activity and good stability and neutral electrolytes for HER in gas medium with small overpotential. Density Functional Theory (DFT) study has been performing to clinch this research. The DFT calculation exhibits that the H2 produce via Volmer-Heyrovsky mechanism from the reaction of the 2D monolayer Ni-MoS2 material. All the reaction mechanisms were performed by Gaussian16 for both the MoS2 and Ni-MoS2 materials. 2D monolayer MoS2 shows hydrogen Evolution Reaction (HER), and the activity and catalytic performance can be improved by Ni doping. Using DFT calculations, we found that this enhanced hydrogen evolution in the Ni-MoS2 is predominantly because the lower energy barrier is built by a favourable overlap of the s-orbital of H2 and d-orbital from the Ni transition metals with the lowest barrier energy occurfor theNi-MoS2 materials.