A DFT investigation on the hydrodesulfurization mechanism of 4,6-dimethyldibenzothiophene over different Ni-Mo-S active sites via different direct desulfurization pathways
Wenwu Zhou, Fei Fan, Zhiping Chen, Anning Zhou, Yating Zhang, Fei Yao
Topics & Concepts
ChemistryBond cleavageHydrodesulfurizationActivation energyActive siteDensity functional theoryReaction mechanismFlue-gas desulfurizationCleavage (geology)FerromagnetismCrystallographyCatalysisComputational chemistryPhysical chemistryMaterials scienceOrganic chemistryPhysicsFracture (geology)Quantum mechanicsComposite materialCatalysis and Hydrodesulfurization StudiesNanomaterials for catalytic reactionsCatalytic Processes in Materials Science