The role of Ga in the acetylene adsorption on PdGa intermetallic

Abstract

We performed density functional calculation of the acetylene hydrogenation reaction on the PdGa(110) surface. The reaction C 2 H 2 +H 2 → C 2 H 4 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 C 2 H 2 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.