On the mechanism of catalytic hydrogenation of thiophene on hydrogen tungsten bronze

Hydrogenation of unsaturated organosulfur compounds is an essential process through which these species are converted into cleaner and more useful compounds. Hydrogen bronze materials have been demonstrated to be efficient catalysts in hydrogenation of simple unsaturated compounds. Herein, we performed density functional theory calculations to investigate hydrogenation of thiophene on hydrogen tungsten bronze. Various reaction pathways were investigated and the most favourable routes were identified. Our results suggest that the reaction proceeds with moderate barriers, and formation of tetrahydrothiophene is facile both thermochemically and kinetically. The present study provides a useful insight into the design of hydrogenation thiophene and its derivatives and effective hydrodesulfurization catalysts.