Exploration of electronic structure and energy changes of cobalt–nickel on 1T-MoS2 surface

Abstract

Molybdenum sulfide in the 1T phase (1T-MoS2) has been extensively studied because of its excellent properties and instability, but few studies have been carried out by first principles. The results of the authors’ in-depth study of the effect of cobalt (Co)–nickel (Ni) on 1T-MoS2 are as follows: in comparing with the standard structure, the standard group is used to judge the law of influence on a preliminary basis. The band structure, density of states and differential charge density of 1T-MoS2 are different from those of the standard group when cobalt–nickel is introduced alone. The difference becomes smaller when the proportion of cobalt and nickel is increased. The changes in energy were further studied by the authors’ group. After studying the change in energy barrier, it was found that the binding of cobalt and nickel on the surface of 1T-MoS2 is an energy absorption process, which causes the reaction barrier to become higher. With the increase in the proportion of cobalt and nickel, the reaction barrier increases significantly. The 1T-MoS2 transition barrier is the highest after co-introducing cobalt–nickel, so it is the most difficult to change, which is helpful in improving stabilization. This result is consistent with the previous preliminary study of the electronic structure.