Figure 9 - uploaded by Karen Mohammadtabar
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Relaxation of a dopant/vacancy structure as calculated by DFT: (a) tetrahedrally intercalated Ni adjacent to an S vacancy; (b) Ni has moved into the S site, forming Ssubstituted MoS 2 .
Source publication
The properties of $\mathrm{MoS_2}$ can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of $\mathrm{MoS_2}$ for various applications, including catalysis and tribology. To enable investigation of Ni-doped $\mathrm{MoS_2}$ with reactive molecular dynamics simulations, we developed a new ReaxFF...
Contexts in source publication
Context 1
... example is shown in Fig. 9. This observation is consistent with the findings in Guerrero et al. 27 that the formation energy for tetrahedral intercalation in a 3 × 3 × 1 supercell is 0.401 eV, greater than the energy for filling an Mo vacancy with Ni (-2.575 eV), and for filling an S vacancy (0.194 eV). The formation energy for octahedral intercalation is 0.9 eV ...
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... not appear crystalline from this view, but is in fact crystalline at an angle relative to the perspective shown here. An alternate angle from which the crystallinity of the entire model is visible is shown in Fig. S9. The crystallization process can be quantified using radial distribution functions (RDFs) of S-S, S-Mo, and Mo-Mo atom distances at the end of each stage of the simulation. The RDF of the initial crystal substrate after equilibration, shown in Figure Visual analysis of the simulation after annealing suggested that most of the Ni atoms ...
Context 3
... example is shown in Fig. 9. This observation is consistent with the findings in Guerrero et al. 27 that the formation energy for tetrahedral intercalation in a 3 × 3 × 1 supercell is 0.401 eV, greater than the energy for filling an Mo vacancy with Ni (-2.575 eV), and for filling an S vacancy (0.194 eV). The formation energy for octahedral intercalation is 0.9 eV ...
Context 4
... not appear crystalline from this view, but is in fact crystalline at an angle relative to the perspective shown here. An alternate angle from which the crystallinity of the entire model is visible is shown in Fig. S9. The crystallization process can be quantified using radial distribution functions (RDFs) of S-S, S-Mo, and Mo-Mo atom distances at the end of each stage of the simulation. The RDF of the initial crystal substrate after equilibration, shown in Figure Visual analysis of the simulation after annealing suggested that most of the Ni atoms ...
