The role of Ga in the acetylene adsorption on PdGa intermetallic

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

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2018 vol. 435 p. 568 - 573

0169-4332

We performed density functional calculation of the acetylene hydrogenation reaction on the PdGa(110) surface. The reaction C2H2+H2 → C2H4 is modeled and understood in terms of chemical bonding change. The evolution of electronic structure and electron density plot also shed more light on the role of Pd, Ga and C2H2 during the hydrogenation reactions. This new way of looking at a particular chemical reaction includes the changes in bond order in the different reaction steps. As mentioned before the role of Ga is revealed as a part of the active site and not a single spacer.