Dissipative Particle Dynamics Using Conductor-Like Screening Model for Real Solvents-Based Interaction Parameters for Classical Simulations of Dibenzothiophene Adsorption on Molybdenum Disulfide Nanoparticles

The previous step before the catalytic activity of MoS₂ nanoparticles for the hydrodesulfurization of dibenzothiophene (DBT), i.e., the DBT adsorption, is studied through dissipative-particle-dynamics (DPD) simulations. Density-functional-theory (DFT) calculations reveal that although DBT is chemisorbed, and, therefore, there is an intermolecular electronic exchange leading to the weakening of the DBT’s C–S bonds, the formed individual linking bonds among DBT and MoS₂ are noncovalent, fact that allows the application of DPD in order to at least qualitatively estimate the fraction of the content of DBT molecules within an oleic solvent that can be adsorbed by the MoS₂ nanoparticles. With the sake of getting realistic insights, we calculated the classical-DPD interaction parameters through the quantum-statistical approach conductor-like screening model for real solvents. A comparison between DFT calculations and the DPD simulations reveals that the quantum spontaneous attraction of DBT by MoS₂ nanoparticles begins at the distance where the DBT’s volumetric density in the neighborhood of a MoS₂ nanoparticle is maximum, as well as that the alkylic chain of the oleic solvent has an important influence on the performance of the catalyst since the chain length increases the probability that DBT will find MoS₂. These results suggest the combined DFT and DPD study can be useful for the design of HDS catalysts.