DFT investigations of the adsorption and hydrodesulfurization mechanism of thiophene catalyzed by Pd(111) surface

The adsorption of thiophene on Pd(111) surface at hollow site through the ring plane is the most stable. The direct hydrodesulfurization has more than one possible product and is difficult to control. The indirect hydrodesulfurization was the best fit for the 1,2- cis -hydrogenation.