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JASEN Paula Veronica

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Título:

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

Autor/es:

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

Reunión:

Simposio; SLAFES XXIII; 2018

Resumen:

Recently, it has been proved thatintermetallic com- pounds formed by transition (Pd and Co) and sim- ple (Ga andAl) metals provide excellent efficiency and high selectivity for thehydrogenation of Acety- lene to Ethylene. For this reason we have studied thatreaction on PdGa(110) surface using density functional theory (DFT)calculations. The reaction C2H2 + H2 −→ C2H4 is modeledand understood in terms of chemical bonding change. The evolution of electronicstructure and electron density plot al- so shed more light on the role of Pd,Ga, and C2H2 duringhydrogenation reactions. This new way of loo- king at a particular chemicalreaction includes the changes in bond order in the different reaction steps.Our results reveal that the Ga is necessary part of the active site and not asingle spacer. We also found that additional hydrogenation is energeticallymore expensive than ethylene desorption, which shows that this catalyst has ahigh selectivity for this process.

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