Charge-density asymmetry in MoSO and MoSeO nanotriangles increases their reactivity towards the hydrodesulfurization reaction

Transition metal dichalcogenides have garnered attention because of their unique physical properties. Janus monolayers with different chalcogen layers may increase their versatility and range of applications. Paez et al. 10.1038/s41598-021-00287-6 demonstrated that charge-density asymmetry generates curvature in MoSeS nanotriangles and, consequently, an increase in their reactivity. Considering such effect, in this work, we engineered the MoS2 and MoSe2 nanotriangles to generate MoSO and MoSeO via selective oxidation of one side of the monolayer, ending up with thermodynamically stable Janus monolayers. After that, we designed MoSO and MoSeO nanotriangles and analyzed the curvature generated by the difference in electronegativity between S/Se and O. Also, we analyzed the reactivity increase due to the induced curvature and discussed their potential in the hydrodesulfurization reaction.