Therefore, to understand how doping influences the chemical activity of TMD monolayers, it is important to first ascertain the nature of the X-Mo interaction. As a result, our initial consideration should be the geometric constraints imposed on the bonding configuration of the impurity atoms after structural optimization of the doped sheets. The result indicate that in our doping model, all dopants relax at the center of the Te-vacancy. The X-Mo bonds are relatively short, suggesting chemisorption. Additionally, they maintain even distances between neighboring Mo atoms and overall have a limited impact on the structure of the sheet. This suggests that all dopants prefer the same coordination geometry as Te, which involves a three-fold rotational symmetry with the atom bonded to three neighboring Mo atoms. Thus, it is likely that they also adopt sp-type hybridization of their orbitals, albeit with some variability among the different dopants.