DFT Study of Ga Role in Acetylene Semihydrogenation on PdGa(110) Surface

SANDOVAL, M.; BECHTHOLD, P.; ORAZI, V.; GONZÁLEZ, E.A.; JUAN, A.; JASEN, P.V.

Bariloche

Simposio; XXIII Latin American Symposium on Solid State Physics; 2018

Recently, it has been proved that intermetallic compoundsformed by transition (Pd and Co) and simple(Ga and Al) metals provide excellent efficiencyand high selectivity for the hydrogenation of Acetyleneto Ethylene. For this reason we have studiedthat reaction on PdGa(110) surface using densityfunctional theory (DFT) calculations. The reactionC2H2 + H2 → C2H4 is modeled and understoodin terms of chemical bonding change. The evolutionof electronic structure and electron density plot alsoshed more light on the role of Pd, Ga, and C2H2during hydrogenation reactions. This new way of lookingat a particular chemical reaction includes thechanges in bond order in the different reaction steps.Our results reveal that the Ga is necessary part ofthe active site and not a single spacer. We also foundthat additional hydrogenation is energetically moreexpensive than ethylene desorption, which shows thatthis catalyst has a high selectivity for this process