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The entire catalytic hydrodesulfurization (HDS) cycle of benzothiophene over Mo 3 S 9 cluster has been investigated at the level of density functional theory. It is found that the hydrogenation and hydrogenolysis route with dihydrobenzothiophene (DHBT) as intermediate is more favored than the hydrogenolysis and hydrogenation route with styrene as intermediate. The stepwise hydrogenolysis...
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