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<b>Theoretical study of the catalytic desulfurization mechanism of thiiren and its methyl derivative</b>

J.B. Mensah
Y.G. S. Atohoun
L.O. Olatunji


The desulfurization process of compounds implicates two steps. The first step is the adsorption process on the catalytic site and the second, the breaking of the carbon-heteroatom bond leading to the heteroatom elimination. The adsorption process of thiiren have been studied and published in previous works. The results obtained on MoS3H3+ and MoS4H4 have shown that the adsorption of this molecule was very good on the two and three anionic vacancies sites based on molybdenum. In the present study, we have carried out the adsorption according to vertical and horizontal geometries of dihydrothiiren, methylthiiren, and methyldihydrothiiren, and the desulfurization of all these molecules including thiiren molecule. The results obtained have shown that, the desulfurization of thiiren and its methyl derivate pass through the hydrogenation of the aromatic ring on the two types of catalytic sites.


KEY WORDS: Catalytic site, Adsorption, Desulfurization, Thiiren, Icon program, PSI/77 program, QCPE



Bull. Chem. Soc. Ethiop. 2003, 17(1), 75-84.