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Atomic Structure of Hydrodesulfurization (HDS) Catalysts

First-principles calculations reveal the atomistic structures of the active phases of CoMoS and NiMoS hydrodesulfurization catalysts. The reliable determination of the catalyst surface is critical, as it represents the starting point for subsequent adsorption and reaction path simulations. The predicted dominant structures are consistent with experimental STM, EXAFS and magnetic susceptibility measurements.

Atomic Structure of Hydrodesulfurization (HDS) Catalysts