Hydrogenation Mechanism of 2-Methylthiophene over the Pt(111) Catalyst

摘要: The adsorption process and hydrogenation mechanisms of 2-methylthiophene on the Pt(111) surface have been elucidated using density functional theory (DFT). The optimal adsorption sites of reactants, intermediates, and products as well as the activation energy and reaction energy of each elementary reactions were investigated. The results turned out that the 2-methylthiophene tilt to the Pt(111) catalyst with the C1–C2 double bond at the top site was the most stable. During the hydrogenation process, the heat of reaction almost located at the negative side, so dropping the temperature is good for the occurrence of hydrogenation process. The hydrogenation steps of mechanism take place along C2→C3→C1→C4→S→C1 to generate the product of pentane-2-thiol, in which the first step with the highest energy barrier is the rate-determining step.