Dft Insights into Hydrodesulfurization Mechanism of 2-Methylthiophene Catalyzed by Ni2p

Abstract

In order to investigate the desulfurization mechanism of 2-methylthiophene (2-MT) catalyzed by Ni 2 P during pyrolysis under hydrogen and water steam atmospheres, a density functional theory (DFT) combined with dispersion corrections was selected to calculate the structures, Bader changes, energy barriers and reaction energies and so on. H 2 , H 2 O and 2-MT all can be chemically adsorbed on Ni 2 P (001) in a single molecular layer, and the active sites of Ni 2 P absorbing these three compounds are located at the top positions of nickel atom. 2-MT reacts with H 2 and H 2 O to generate 1,3-pentadiene and enol, respectively. Meanwhile, the removed sulfur is absorbed on the surface of Ni 2 P (001). These two paths both have experienced two elementary steps. But thermodynamically, it is more conducive for 2-MT to desulfurize under hydrogen atmosphere than steam atmosphere.

Keywords: HDS, Nickel phosphide, 2-methylthiophene, Chemisorption, Density functional theory