A proposal of the theoretical adsorption of 2H-Mo(1−x)W(x)S2-Ni over graphene using extended Hückel tight-binding method was investigated. It is well known that a theoretical prior investigation is well accepted by the scientific community due to that provides information regarding electronic as well as magnetic properties of the material under investigation. Energy bands for 2H-Mo(1−x)W(x)S2-Ni indicate a soft metal, while graphene with oxygen vacan-cies and 2H-Mo(1−x)W(x)S2-Ni yields indication of a semiconductor behavior with a measured energy gap Eg~0.98 eV between the Valence and Conduction bands respectively. In addition, an electronic charge transfer from 2H-Mo(1−x)W(x)S2-Ni toward graphene is presented. The new hybrid system presents high dispersion of 2H-Mo(1−x)W(x)S2-Ni on graphene. Total and par-tial Density of States yield indication that an enhancement of the contribution to the total DOS, in the vicinity of the Fermi level for the structure over gra-phene has occurred, when compared to 2H-MoS2 original. These results could indicate that the new proposed system could be used as a catalyst for HDS in the petrochemical industry.
Предметные области Scopus
- Физика конденсатов