关键词: 二苯并噻吩, 加氢脱硫, 密度泛函理论, 相互作用

Abstract: The direct hydrodesulfurization (DDS) of dibenzothiophene (DBT) is theoretically studied using density functional theory method with 6-31G* basis set. The energy and main geometry parameters of the intermediates and transition states of DBT molecules during reaction process are calculated by means of quantum chemistry. Consequently, it is validated that the cleavage of C-S bond in DBT can be happened to achieve ring opening over acidic catalyst. From the results of energy-analysis, it is shown that the cleavage of C-S bond needs high energy, it is the key step, as well as the most difficult step, in the DDS reaction pathway, once it happens sulfur removal in the following steps becomes easy. The active hydrogen atoms existing in the system play an important role in reaction process.

Key words: dibenzothiophene, Hydrodesulfurization, Density functional theory, Interaction