A DFT study on Molybdenum/di-Sulfide-Cobalt/Sulfide interface to understand the promotion effect in nano-structured catalytical materials

Previous studies done to understand promotion effect and structure/function in unsupported catalyst show that d-electrons plays an important role promoting catalytical active sites at the edges of MoS$_{2}$ forming so-called CoMoS phase. Information about how Co-Mo acted together is under discussion still and has been approached by meaning of Density Functional Theory (DFT) indicating that hydrodesulfurization takes place at the MoS$_{2}$ edge when promoted with Co, several technical papers reports lattice parameter, particle size, crystallographic structure and promotion by meaning of STM on MoS$_{2}$/Au. We present here most recent results on DFT calculations using CASTEP for MoS$_{2}$/Co nano-structure in order to explain promotion effect as observed by High Resolution TEM on MoS$_{2}$/Co nano-structured materials.\textit{(Authors dedicated this research work to: }\textbf{\textit{Edward I. Stiefel}}\textit{ for his immense contributions to the field of transition metal catalysis while at ExxonMobil research labs.).}