Hydrogenation Reactions on Au/TiC(001): Effects of Au[BOND]C Interactions on the Dissociation of H2

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Abstract

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Density functional calculations carried out for realistic models evidence that Au particles supported on TiC(001) are very active towards H2 dissociation. The molecular mechanisms show that the support is not a mere spectator but plays a major role in the catalyzed reaction and acts as a reservoir of atomic H, making this system an excellent candidate as a catalyst for the hydrogenation of olefins and hydrodesulfurization reactions.

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