Experimental and theoretical properties of S-Mo-Co-S clusters

In this work we propose that certain structures found in real commercial catalysts may be related to low dimensional structures. These structures are S-Mo-S and S-Mo-Co-S nanowires which were characterized by High Resolution Scanning Transmission Electron Microscopy (HR-STEM), Electron Diffraction (ED) and Electron Dispersive X-ray analysis (STEM-EDAX). Furthermore, a structural model was constructed with the one dimensional structures in order as to investigate their electronic properties. Energy band analysis on the samples yield indication about the semi metallic behavior, while a careful analysis to the partial Density of States (PDOS) in the vicinity of the Fermi level, provided indication for the existence of strong hybridization between S p- with Mo d- and Co d- and p-orbitals for the samples enunciated formerly. In addition, a very important issue to be mentioned is that in the construction of the 1T-S-Mo-Co-S nanowires, the Co and Mo atoms are not in their pure trigonal prismatic environment as compared to the bulk 2H-MoS₂. This issue could be deleterious for future catalytic applications.