The role of Ga in the acetylene hydrogenation on PdGa intermetallic

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

Conferencia; EVC-15; 2018

Density functional theory calculations were performed, studying the acetylene hydrogenationreaction over the PdGa(110) surface. The reaction C2H2+H2→ C2H4 was simulated andcharacterized in terms of the change in the chemical bonding. Also we analyze the changes in theelectronic structure in the different steps of the reaction, what allowed us to understand more therole of Pd, Ga, and C2H2 during the reaction. This analysis, together with the determination of thebond order in each step of the reaction, revealed that Ga is a part of the active site and not a singlespacer.