Inhibition of Hydrodesulfurization By Organonitrogen Compounds on Nimos and Comos: A DFT Study

Organonitrogen compounds in crude oil inhibit hydrodesulfurization on promoted molybdenum sulfide catalysts. We study the adsorption of a variety of nitrogen-containing molecules on plausible active sites of the catalysts using van der Waal’s corrected density functional theory. We suggest that organonitrogen compounds inhibit hydrodesulfurization through site blocking and destabilization.