DFT Modeling of MoS2-Co9S8 Interface and Confirmed with HRTEM Understanding Promotion in Unsupported Catalytical Materials

Density functional theory has been used as a powerful scientific tool in understanding atomic interaction in molecules and crystal structures. Based on information published in the literature, DFT modeling is present.  The interaction of the two crystal structures MoS₂ and Co₉S_8, both with very different space groups, have been confirmed to have potential catalytical properties and tested for sulfur removal in the oil industry. The aim of this study is to understand the “promotion effect” which is the location of either cobalt or nickel atoms in the MoS₂/Co place where a HDS reaction takes place by removing sulfur atoms from crude oil. This study was done using crystal builder module contained in Cerius² molecular modeling. The results are confirmed with the aid of HRTEM techniques using a FEI Tecnai TF20 (200kV) equipped with a STEM unit, high-angle annular dark-field (HAADF) detector and X-Twin lenses.