Electronic structure, defect properties, and hydrogen storage capacity of 2H-WS2: A first-principles study

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS2: A First-Principle

“…In the Brillouin zone sampling, we applied the Monkhorst–Pack grid method with a grid size of 3 × 3 × 1. The energy cutoff for plane waves was set to 500 eV to ensure computational precision. , Furthermore, to mitigate the influence of interlayer interactions, a vacuum layer of 20 Å was introduced into the calculations. The optimization process for atomic structures employed the conjugate gradient method to ensure structural stability and rationality. , During optimization, the convergence criterion for forces was set at 0.01 eV/Å and the energy convergence criterion was 1.0 × 10 5 eV per atom.…”

“…The energy cutoff for plane waves was set to 500 eV to ensure computational precision. 34,35 Furthermore, to mitigate the influence of interlayer interactions, a vacuum layer of 20 Å was introduced into the calculations. The optimization process for atomic structures employed the conjugate gradient method to ensure structural stability and rationality.…”

Recent progress on design and applications of transition metal chalcogenide-associated electrocatalysts for the overall water splitting

“…M. Chhowalla et al [164] synthesized the single-layered WS2 nanosheets as efficient HER electrocatalysts through the chemical exfoliated method, the results of this report indicate that the enhancement performance is related to the high concentration of 1T metal phase. Kumar et al [165] captured the exciton effect originated near the edge of the conduction band for layered 2H WS2 through theoretical calculation and proved that 1T-WS2 will expose more abundant active sites than 2H. However, the excellent stability of 2H-WS2 leads to the limited and complex method of synthesizing 1T-WS2.…”

Mechanism and properties of emerging nanostructured hydrogen storage materials

“…The elemental compositions of the layer as well as the functional groups on the layer are also important by affecting the hydrogen adsorption strength. Besides graphene and MXene, we believe that many other multilayer materials such as montmorillonite, 61 MoS 2 , 62 BN, 63,64 and so on should also have the potential for hydrogen storage with nanopump, but the appropriate interlayer distances and surface functional groups need to be specifically studied.…”